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

C24H17F4NO4S2 — CID 25138305

IUPAC4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIInChI=1S/C24H17F4NO4S2/c1-14-18-4-2-3-5-21(18)34-22(14)29(13-15-6-11-20(25)19(12-15)24(26,27)28)35(32,33)17-9-7-16(8-10-17)23(30)31/h2-12H,13H2,1H3,(H,30,31)
InChIKeyPIHSZIXJTORHOL-UHFFFAOYSA-N
MW523.53 g/mol
LogP6.46
Rot. Bonds6

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

4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid (PubChem CID 25138305) has the molecular formula C24H17F4NO4S2 and a molecular weight of 523.53 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
PubChem CID25138305
Molecular FormulaC24H17F4NO4S2
Molecular Weight523.53 g/mol
Exact Mass523.05
IUPAC Name4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIInChI=1S/C24H17F4NO4S2/c1-14-18-4-2-3-5-21(18)34-22(14)29(13-15-6-11-20(25)19(12-15)24(26,27)28)35(32,33)17-9-7-16(8-10-17)23(30)31/h2-12H,13H2,1H3,(H,30,31)
InChIKeyPIHSZIXJTORHOL-UHFFFAOYSA-N
XLogP6.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.53
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid (CID 25138305) is 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid is Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12.
What is the InChIKey of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid?
The InChIKey is PIHSZIXJTORHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4NO4S2/c1-14-18-4-2-3-5-21(18)34-22(14)29(13-15-6-11-20(25)19(12-15)24(26,27)28)35(32,33)17-9-7-16(8-10-17)23(30)31/h2-12H,13H2,1H3,(H,30,31).
What are the key properties of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid?
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid has a molecular weight of 523.53 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 25138305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).