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

C24H18F3NO5S2 — CID 25204519

IUPAC4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIInChI=1S/C24H18F3NO5S2/c1-15-20-4-2-3-5-21(20)34-22(15)28(14-16-6-10-18(11-7-16)33-24(25,26)27)35(31,32)19-12-8-17(9-13-19)23(29)30/h2-13H,14H2,1H3,(H,29,30)
InChIKeyAZOVCAUOKWYQTD-UHFFFAOYSA-N
MW521.54 g/mol
LogP6.20
Rot. Bonds7

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

4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid (PubChem CID 25204519) has the molecular formula C24H18F3NO5S2 and a molecular weight of 521.54 g/mol. Its IUPAC name is 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
PubChem CID25204519
Molecular FormulaC24H18F3NO5S2
Molecular Weight521.54 g/mol
Exact Mass521.06
IUPAC Name4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIInChI=1S/C24H18F3NO5S2/c1-15-20-4-2-3-5-21(20)34-22(15)28(14-16-6-10-18(11-7-16)33-24(25,26)27)35(31,32)19-12-8-17(9-13-19)23(29)30/h2-13H,14H2,1H3,(H,29,30)
InChIKeyAZOVCAUOKWYQTD-UHFFFAOYSA-N
XLogP6.20
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid (CID 25204519) is 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid is Cc1c(N(Cc2ccc(OC(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-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid?
The InChIKey is AZOVCAUOKWYQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO5S2/c1-15-20-4-2-3-5-21(20)34-22(15)28(14-16-6-10-18(11-7-16)33-24(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-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid?
4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid has a molecular weight of 521.54 g/mol, XLogP of 6.20, 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-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 25204519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).