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

C24H18F3NO6S3 — CID 66907599

IUPAC4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfonyl)phenyl]methyl]sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(S(=O)(=O)C(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIInChI=1S/C24H18F3NO6S3/c1-15-20-4-2-3-5-21(20)35-22(15)28(37(33,34)19-12-8-17(9-13-19)23(29)30)14-16-6-10-18(11-7-16)36(31,32)24(25,26)27/h2-13H,14H2,1H3,(H,29,30)
InChIKeyQJQZIAGMAJUEAO-UHFFFAOYSA-N
MW569.60 g/mol
LogP5.60
Rot. Bonds7

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

4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfonyl)phenyl]methyl]sulfamoyl]benzoic acid (PubChem CID 66907599) has the molecular formula C24H18F3NO6S3 and a molecular weight of 569.60 g/mol. Its IUPAC name is 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfonyl)phenyl]methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfonyl)phenyl]methyl]sulfamoyl]benzoic acid
PubChem CID66907599
Molecular FormulaC24H18F3NO6S3
Molecular Weight569.60 g/mol
Exact Mass569.02
IUPAC Name4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfonyl)phenyl]methyl]sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(S(=O)(=O)C(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIInChI=1S/C24H18F3NO6S3/c1-15-20-4-2-3-5-21(20)35-22(15)28(37(33,34)19-12-8-17(9-13-19)23(29)30)14-16-6-10-18(11-7-16)36(31,32)24(25,26)27/h2-13H,14H2,1H3,(H,29,30)
InChIKeyQJQZIAGMAJUEAO-UHFFFAOYSA-N
XLogP5.60
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.60
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfonyl)phenyl]methyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfonyl)phenyl]methyl]sulfamoyl]benzoic acid (CID 66907599) is 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfonyl)phenyl]methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfonyl)phenyl]methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfonyl)phenyl]methyl]sulfamoyl]benzoic acid is Cc1c(N(Cc2ccc(S(=O)(=O)C(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-(trifluoromethylsulfonyl)phenyl]methyl]sulfamoyl]benzoic acid?
The InChIKey is QJQZIAGMAJUEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO6S3/c1-15-20-4-2-3-5-21(20)35-22(15)28(37(33,34)19-12-8-17(9-13-19)23(29)30)14-16-6-10-18(11-7-16)36(31,32)24(25,26)27/h2-13H,14H2,1H3,(H,29,30).
What are the key properties of 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfonyl)phenyl]methyl]sulfamoyl]benzoic acid?
4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfonyl)phenyl]methyl]sulfamoyl]benzoic acid has a molecular weight of 569.60 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfonyl)phenyl]methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 66907599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).