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

C24H18F3NO4S2 — CID 66907633

IUPAC4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIInChI=1S/C24H18F3NO4S2/c1-15-20-4-2-3-5-21(20)33-22(15)28(14-16-6-10-18(11-7-16)24(25,26)27)34(31,32)19-12-8-17(9-13-19)23(29)30/h2-13H,14H2,1H3,(H,29,30)
InChIKeyOYZDEXWVRPUJBG-UHFFFAOYSA-N
MW505.54 g/mol
LogP6.32
Rot. Bonds6

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

4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid (PubChem CID 66907633) has the molecular formula C24H18F3NO4S2 and a molecular weight of 505.54 g/mol. Its IUPAC name is 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
PubChem CID66907633
Molecular FormulaC24H18F3NO4S2
Molecular Weight505.54 g/mol
Exact Mass505.06
IUPAC Name4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIInChI=1S/C24H18F3NO4S2/c1-15-20-4-2-3-5-21(20)33-22(15)28(14-16-6-10-18(11-7-16)24(25,26)27)34(31,32)19-12-8-17(9-13-19)23(29)30/h2-13H,14H2,1H3,(H,29,30)
InChIKeyOYZDEXWVRPUJBG-UHFFFAOYSA-N
XLogP6.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid (CID 66907633) is 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid is Cc1c(N(Cc2ccc(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-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid?
The InChIKey is OYZDEXWVRPUJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO4S2/c1-15-20-4-2-3-5-21(20)33-22(15)28(14-16-6-10-18(11-7-16)24(25,26)27)34(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-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid?
4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid has a molecular weight of 505.54 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 66907633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).