3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid

C22H16FN3O4S — CID 155272047

IUPAC3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F
InChIInChI=1S/C22H16FN3O4S/c23-18-11-17(19-3-1-2-8-25-19)20(9-15(18)12-24)26-31(29,30)21-10-14(22(27)28)6-7-16(21)13-4-5-13/h1-3,6-11,13,26H,4-5H2,(H,27,28)
InChIKeyYRBBLRNENYFMGK-UHFFFAOYSA-N
MW437.45 g/mol
LogP4.14
Rot. Bonds6

About 3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid

3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 155272047) has the molecular formula C22H16FN3O4S and a molecular weight of 437.45 g/mol. Its IUPAC name is 3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID155272047
Molecular FormulaC22H16FN3O4S
Molecular Weight437.45 g/mol
Exact Mass437.08
IUPAC Name3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F
InChIInChI=1S/C22H16FN3O4S/c23-18-11-17(19-3-1-2-8-25-19)20(9-15(18)12-24)26-31(29,30)21-10-14(22(27)28)6-7-16(21)13-4-5-13/h1-3,6-11,13,26H,4-5H2,(H,27,28)
InChIKeyYRBBLRNENYFMGK-UHFFFAOYSA-N
XLogP4.14
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid (CID 155272047) is 3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid is N#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F.
What is the InChIKey of 3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is YRBBLRNENYFMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O4S/c23-18-11-17(19-3-1-2-8-25-19)20(9-15(18)12-24)26-31(29,30)21-10-14(22(27)28)6-7-16(21)13-4-5-13/h1-3,6-11,13,26H,4-5H2,(H,27,28).
What are the key properties of 3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid?
3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 437.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 155272047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).