N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate

C41H38F8N2O7S4 — CID 160774252

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C.Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)CCCO)sc2ccccc12
InChIInChI=1S/C21H19F4NO4S2.C20H19F4NO3S2/c1-13-15-5-3-4-6-18(15)31-20(13)26(32(28,29)10-9-19(27)30-2)12-14-7-8-17(22)16(11-14)21(23,24)25;1-13-15-5-2-3-6-18(15)29-19(13)25(30(27,28)10-4-9-26)12-14-7-8-17(21)16(11-14)20(22,23)24/h3-8,11H,9-10,12H2,1-2H3;2-3,5-8,11,26H,4,9-10,12H2,1H3
InChIKeyRZSRHBXEKXNYAW-UHFFFAOYSA-N
MW951.01 g/mol
LogP10.35
Rot. Bonds14

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate (PubChem CID 160774252) has the molecular formula C41H38F8N2O7S4 and a molecular weight of 951.01 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate
PubChem CID160774252
Molecular FormulaC41H38F8N2O7S4
Molecular Weight951.01 g/mol
Exact Mass950.14
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C.Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)CCCO)sc2ccccc12
InChIInChI=1S/C21H19F4NO4S2.C20H19F4NO3S2/c1-13-15-5-3-4-6-18(15)31-20(13)26(32(28,29)10-9-19(27)30-2)12-14-7-8-17(22)16(11-14)21(23,24)25;1-13-15-5-2-3-6-18(15)29-19(13)25(30(27,28)10-4-9-26)12-14-7-8-17(21)16(11-14)20(22,23)24/h3-8,11H,9-10,12H2,1-2H3;2-3,5-8,11,26H,4,9-10,12H2,1H3
InChIKeyRZSRHBXEKXNYAW-UHFFFAOYSA-N
XLogP10.35
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.01
LogP ≤ 510.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
CID 87198996
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
CID 66907245
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl](11C)benzoic acid
CID 44621071
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-[(1R)-1-hydroxyethyl]-1-benzothiophen-2-yl]ethanesulfonamide
CID 131635700
methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 66907323
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3,5-tris(methylamino)-N-(3-methyl-1-benzothiophen-2-yl)pyrazole-4-sulfonamide
CID 174600481
4-[(3-acetyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66907554
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-formyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
CID 87199009
3-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-sulfinoamino]-1-benzothiophene
CID 66907255
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 66906718
ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 143928473
N-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylsulfonylethanesulfonamide
CID 66907468

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate (CID 160774252) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate is COC(=O)CCS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C.Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)CCCO)sc2ccccc12.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate?
The InChIKey is RZSRHBXEKXNYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4NO4S2.C20H19F4NO3S2/c1-13-15-5-3-4-6-18(15)31-20(13)26(32(28,29)10-9-19(27)30-2)12-14-7-8-17(22)16(11-14)21(23,24)25;1-13-15-5-2-3-6-18(15)29-19(13)25(30(27,28)10-4-9-26)12-14-7-8-17(21)16(11-14)20(22,23)24/h3-8,11H,9-10,12H2,1-2H3;2-3,5-8,11,26H,4,9-10,12H2,1H3.
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate has a molecular weight of 951.01 g/mol, XLogP of 10.35, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate is sourced from PubChem (CID 160774252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).