4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)sulfamoyl]benzoic acid

C22H19FN2O6S2 — CID 155271399

IUPAC4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)sulfamoyl]benzoic acid
SMILESCS(=O)(=O)c1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F
InChIInChI=1S/C22H19FN2O6S2/c1-32(28,29)21-12-19(16(11-17(21)23)18-4-2-3-9-24-18)25-33(30,31)20-10-14(22(26)27)7-8-15(20)13-5-6-13/h2-4,7-13,25H,5-6H2,1H3,(H,26,27)
InChIKeyJXSMXSFZYANXEE-UHFFFAOYSA-N
MW490.53 g/mol
LogP3.67
Rot. Bonds7

About 4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)sulfamoyl]benzoic acid

4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)sulfamoyl]benzoic acid (PubChem CID 155271399) has the molecular formula C22H19FN2O6S2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)sulfamoyl]benzoic acid
PubChem CID155271399
Molecular FormulaC22H19FN2O6S2
Molecular Weight490.53 g/mol
Exact Mass490.07
IUPAC Name4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)sulfamoyl]benzoic acid
SMILESCS(=O)(=O)c1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F
InChIInChI=1S/C22H19FN2O6S2/c1-32(28,29)21-12-19(16(11-17(21)23)18-4-2-3-9-24-18)25-33(30,31)20-10-14(22(26)27)7-8-15(20)13-5-6-13/h2-4,7-13,25H,5-6H2,1H3,(H,26,27)
InChIKeyJXSMXSFZYANXEE-UHFFFAOYSA-N
XLogP3.67
TPSA130.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)sulfamoyl]benzoic acid (CID 155271399) is 4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)sulfamoyl]benzoic acid is CS(=O)(=O)c1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F.
What is the InChIKey of 4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)sulfamoyl]benzoic acid?
The InChIKey is JXSMXSFZYANXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O6S2/c1-32(28,29)21-12-19(16(11-17(21)23)18-4-2-3-9-24-18)25-33(30,31)20-10-14(22(26)27)7-8-15(20)13-5-6-13/h2-4,7-13,25H,5-6H2,1H3,(H,26,27).
What are the key properties of 4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)sulfamoyl]benzoic acid?
4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)sulfamoyl]benzoic acid has a molecular weight of 490.53 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 155271399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).