3-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid

C20H14ClF3N2O4S — CID 66600758

IUPAC3-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C20H14ClF3N2O4S/c21-17-10-15(20(22,23)24)11-25-18(17)26(12-13-5-2-1-3-6-13)31(29,30)16-8-4-7-14(9-16)19(27)28/h1-11H,12H2,(H,27,28)
InChIKeyIEUHRUWHWSEANZ-UHFFFAOYSA-N
MW470.86 g/mol
LogP4.85
Rot. Bonds6

About 3-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid

3-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid (PubChem CID 66600758) has the molecular formula C20H14ClF3N2O4S and a molecular weight of 470.86 g/mol. Its IUPAC name is 3-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid
PubChem CID66600758
Molecular FormulaC20H14ClF3N2O4S
Molecular Weight470.86 g/mol
Exact Mass470.03
IUPAC Name3-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C20H14ClF3N2O4S/c21-17-10-15(20(22,23)24)11-25-18(17)26(12-13-5-2-1-3-6-13)31(29,30)16-8-4-7-14(9-16)19(27)28/h1-11H,12H2,(H,27,28)
InChIKeyIEUHRUWHWSEANZ-UHFFFAOYSA-N
XLogP4.85
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.86
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

RQ-00203078
CID 49783953
4-[(4-Tert-butylphenyl)methyl-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]benzoic acid
CID 49784028
4-[(4-Pyridin-2-ylpiperazin-1-yl)sulfonyl]benzoic acid
CID 6462902
4-(N-Benzyl-N-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)sulfamoyl)benzoic acid
CID 46937329
4-(N-Benzyl-N-(3-methyl-5-(trifluoromethyl)pyridin-2-yl)sulfamoyl)benzoic acid
CID 49783548
4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl](cyclohexylmethyl)sulfamoyl}benzoic acid
CID 49783798
4-(Benzyl(3-chloro-5-(trifluoromethyl)pyridin-2-yl)sulfamoyl)benzamide
CID 49783874
4-(Benzyl(3-chloro-5-(trifluoromethyl)pyridin-2-yl)sulfamoyl)-N,N-dimethylbenzamide
CID 49783951
4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl][(4-fluorophenyl)methyl]sulfamoyl}benzoic acid
CID 49783955
4-(N-Benzyl-N-(3-chloro-5-phenylpyridin-2-yl)sulfamoyl)benzoic acid
CID 49783960
4-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 49784031
4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]({[3-(trifluoromethoxy)phenyl]methyl})sulfamoyl}benzoic acid
CID 49784110

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid (CID 66600758) is 3-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 3-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid?
The InChIKey is IEUHRUWHWSEANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O4S/c21-17-10-15(20(22,23)24)11-25-18(17)26(12-13-5-2-1-3-6-13)31(29,30)16-8-4-7-14(9-16)19(27)28/h1-11H,12H2,(H,27,28).
What are the key properties of 3-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid?
3-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid has a molecular weight of 470.86 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 66600758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).