3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid

C22H16FN3O4S — CID 155271798

IUPAC3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1ccc(-c2cccc(F)n2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C22H16FN3O4S/c23-21-3-1-2-18(25-21)17-8-4-13(12-24)10-19(17)26-31(29,30)20-11-15(22(27)28)7-9-16(20)14-5-6-14/h1-4,7-11,14,26H,5-6H2,(H,27,28)
InChIKeyHGRMUXDXLSEKOJ-UHFFFAOYSA-N
MW437.45 g/mol
LogP4.14
Rot. Bonds6

About 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid

3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 155271798) has the molecular formula C22H16FN3O4S and a molecular weight of 437.45 g/mol. Its IUPAC name is 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID155271798
Molecular FormulaC22H16FN3O4S
Molecular Weight437.45 g/mol
Exact Mass437.08
IUPAC Name3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1ccc(-c2cccc(F)n2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C22H16FN3O4S/c23-21-3-1-2-18(25-21)17-8-4-13(12-24)10-19(17)26-31(29,30)20-11-15(22(27)28)7-9-16(20)14-5-6-14/h1-4,7-11,14,26H,5-6H2,(H,27,28)
InChIKeyHGRMUXDXLSEKOJ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 155271798) is 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is N#Cc1ccc(-c2cccc(F)n2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is HGRMUXDXLSEKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O4S/c23-21-3-1-2-18(25-21)17-8-4-13(12-24)10-19(17)26-31(29,30)20-11-15(22(27)28)7-9-16(20)14-5-6-14/h1-4,7-11,14,26H,5-6H2,(H,27,28).
What are the key properties of 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]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-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 155271798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).