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

C21H15FN4O4S — CID 155271195

IUPAC3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ncccn2)cc1F
InChIInChI=1S/C21H15FN4O4S/c22-17-10-16(20-24-6-1-7-25-20)18(8-14(17)11-23)26-31(29,30)19-9-13(21(27)28)4-5-15(19)12-2-3-12/h1,4-10,12,26H,2-3H2,(H,27,28)
InChIKeyWFFQUQFRXVXMJU-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.53
Rot. Bonds6

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

3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 155271195) has the molecular formula C21H15FN4O4S and a molecular weight of 438.44 g/mol. Its IUPAC name is 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID155271195
Molecular FormulaC21H15FN4O4S
Molecular Weight438.44 g/mol
Exact Mass438.08
IUPAC Name3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ncccn2)cc1F
InChIInChI=1S/C21H15FN4O4S/c22-17-10-16(20-24-6-1-7-25-20)18(8-14(17)11-23)26-31(29,30)19-9-13(21(27)28)4-5-15(19)12-2-3-12/h1,4-10,12,26H,2-3H2,(H,27,28)
InChIKeyWFFQUQFRXVXMJU-UHFFFAOYSA-N
XLogP3.53
TPSA133.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid (CID 155271195) is 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid is N#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ncccn2)cc1F.
What is the InChIKey of 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is WFFQUQFRXVXMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O4S/c22-17-10-16(20-24-6-1-7-25-20)18(8-14(17)11-23)26-31(29,30)19-9-13(21(27)28)4-5-15(19)12-2-3-12/h1,4-10,12,26H,2-3H2,(H,27,28).
What are the key properties of 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid?
3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 438.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 155271195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).