Responsive image

Common name

(3R)-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide

IUPAC name

(3R)-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide

SMILES

CC1NS(=O)(=O)c2c(cc(cc2)C(F)(F)F)N1

Common name

(3R)-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide

IUPAC name

(3R)-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide

SMILES

CC1NS(=O)(=O)c2c(cc(cc2)C(F)(F)F)N1

INCHI

InChI=1S/C9H9F3N2O2S/c1-5-13-7-4-6(9(10,11)12)2-3-8(7)17(15,16)14-5/h2-5,13-14H,1H3/t5-/m1/s1

FORMULA

C9H9F3N2O2S

Responsive image

Common name

(3R)-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide

IUPAC name

(3R)-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide





Molecular weight

266.240

clogP

1.234

clogS

-3.289

Frequency

0.0003





HBond Acceptor

2

HBond Donor

2

Total Polar
Surface Area

58.2

Number of Rings

2

Rotatable Bond

1

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00313 Bendroflumethiazide Responsive image Antihypertensive Agents; Diuretics; Sodium Chloride Symporter Inhibitors; Cardiovascular System; Thiazides, Plain; Low-Ceiling Diuretics, Thiazides; Low-Ceiling Diuretics and Potassium-Sparing Agents; For the treatment of high blood pressure and management of edema related to heart failure.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
4n07_ligand.mol2 4n07 0.70073 -7.38 C1CC1N1CNS(=O)(=O)c2c1ccc(F)c2 17
4n07_ligand_frag_1.mol2 4n07 0.6875 -6.85 N1CNS(=O)(=O)c2c1ccc(F)c2 13
4u4x_ligand.mol2 4u4x 0.584416 -7.02 C1NS(=O)(=O)c2ncccc2N1CC 15
4u4s_ligand.mol2 4u4s 0.571429 -6.93 c1nccc2N(CNS(=O)(=O)c12)CC 15
1zfk_ligand.mol2 1zfk 0.530769 -7.91 S(=O)(=O)(N)c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 25
4hfp_ligand_3_1.mol2 4hfp 0.45283 -6.94 C(NS(=O)(=O)c1cccc2C[C@@H](CNc12)C)C 17
1dwc_ligand_3_1.mol2 1dwc 0.45283 -6.92 CCNS(=O)(=O)c1cccc2C[C@@H](CNc12)C 17
4rn6_ligand_3_1.mol2 4rn6 0.45283 -6.91 CCNS(=O)(=O)c1cccc2C[C@@H](CNc12)C 17
103 , 11