4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid

C24H18F3NO4S3 — CID 66906969

IUPAC4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(SC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIInChI=1S/C24H18F3NO4S3/c1-15-20-4-2-3-5-21(20)33-22(15)28(14-16-6-10-18(11-7-16)34-24(25,26)27)35(31,32)19-12-8-17(9-13-19)23(29)30/h2-13H,14H2,1H3,(H,29,30)
InChIKeyJCLYEMCUMOEARU-UHFFFAOYSA-N
MW537.61 g/mol
LogP6.92
Rot. Bonds7

About 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid

4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid (PubChem CID 66906969) has the molecular formula C24H18F3NO4S3 and a molecular weight of 537.61 g/mol. Its IUPAC name is 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid
PubChem CID66906969
Molecular FormulaC24H18F3NO4S3
Molecular Weight537.61 g/mol
Exact Mass537.04
IUPAC Name4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(SC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIInChI=1S/C24H18F3NO4S3/c1-15-20-4-2-3-5-21(20)33-22(15)28(14-16-6-10-18(11-7-16)34-24(25,26)27)35(31,32)19-12-8-17(9-13-19)23(29)30/h2-13H,14H2,1H3,(H,29,30)
InChIKeyJCLYEMCUMOEARU-UHFFFAOYSA-N
XLogP6.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
CID 66907479
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl](11C)benzoic acid
CID 44621071
4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid
CID 66907374
4-[(3-acetyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66907554
N-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 90338808
4-formyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 143748315
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-sulfonamide
CID 66907331
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-formyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
CID 87199009
N-(3-methyl-1-benzothiophen-2-yl)-4-(2H-tetrazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907218
4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 59147925
4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid
CID 66907444
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 66907234

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid (CID 66906969) is 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid is Cc1c(N(Cc2ccc(SC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12.
What is the InChIKey of 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid?
The InChIKey is JCLYEMCUMOEARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO4S3/c1-15-20-4-2-3-5-21(20)33-22(15)28(14-16-6-10-18(11-7-16)34-24(25,26)27)35(31,32)19-12-8-17(9-13-19)23(29)30/h2-13H,14H2,1H3,(H,29,30).
What are the key properties of 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid?
4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid has a molecular weight of 537.61 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 66906969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).