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

C20H14F4N2O4S — CID 66601076

IUPAC4-[benzyl-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(C(F)(F)F)cc2F)cc1
InChIInChI=1S/C20H14F4N2O4S/c21-17-10-15(20(22,23)24)11-25-18(17)26(12-13-4-2-1-3-5-13)31(29,30)16-8-6-14(7-9-16)19(27)28/h1-11H,12H2,(H,27,28)
InChIKeyVBEONWICTOPKBL-UHFFFAOYSA-N
MW454.40 g/mol
LogP4.33
Rot. Bonds6

About 4-[benzyl-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid

4-[benzyl-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid (PubChem CID 66601076) has the molecular formula C20H14F4N2O4S and a molecular weight of 454.40 g/mol. Its IUPAC name is 4-[benzyl-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[benzyl-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid
PubChem CID66601076
Molecular FormulaC20H14F4N2O4S
Molecular Weight454.40 g/mol
Exact Mass454.06
IUPAC Name4-[benzyl-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(C(F)(F)F)cc2F)cc1
InChIInChI=1S/C20H14F4N2O4S/c21-17-10-15(20(22,23)24)11-25-18(17)26(12-13-4-2-1-3-5-13)31(29,30)16-8-6-14(7-9-16)19(27)28/h1-11H,12H2,(H,27,28)
InChIKeyVBEONWICTOPKBL-UHFFFAOYSA-N
XLogP4.33
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-{[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
4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]({[2-(trifluoromethyl)phenyl]methyl})sulfamoyl}benzoic acid
CID 49784114
4-[Benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoic acid
CID 49784184

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[benzyl-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid (CID 66601076) is 4-[benzyl-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[benzyl-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[benzyl-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(C(F)(F)F)cc2F)cc1.
What is the InChIKey of 4-[benzyl-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid?
The InChIKey is VBEONWICTOPKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N2O4S/c21-17-10-15(20(22,23)24)11-25-18(17)26(12-13-4-2-1-3-5-13)31(29,30)16-8-6-14(7-9-16)19(27)28/h1-11H,12H2,(H,27,28).
What are the key properties of 4-[benzyl-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid?
4-[benzyl-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid has a molecular weight of 454.40 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 66601076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).