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

C23H20FNO6S2 — CID 167551066

IUPAC4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid
SMILESCS(=O)(=O)c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F
InChIInChI=1S/C23H20FNO6S2/c1-32(28,29)22-11-16(18(12-19(22)24)20-4-2-3-9-25-20)13-33(30,31)21-10-15(23(26)27)7-8-17(21)14-5-6-14/h2-4,7-12,14H,5-6,13H2,1H3,(H,26,27)
InChIKeyIIEBDEUNEADZEE-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.84
Rot. Bonds7

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

4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid (PubChem CID 167551066) has the molecular formula C23H20FNO6S2 and a molecular weight of 489.55 g/mol. Its IUPAC name is 4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid
PubChem CID167551066
Molecular FormulaC23H20FNO6S2
Molecular Weight489.55 g/mol
Exact Mass489.07
IUPAC Name4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid
SMILESCS(=O)(=O)c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F
InChIInChI=1S/C23H20FNO6S2/c1-32(28,29)22-11-16(18(12-19(22)24)20-4-2-3-9-25-20)13-33(30,31)21-10-15(23(26)27)7-8-17(21)14-5-6-14/h2-4,7-12,14H,5-6,13H2,1H3,(H,26,27)
InChIKeyIIEBDEUNEADZEE-UHFFFAOYSA-N
XLogP3.84
TPSA118.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
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)methylsulfonyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid (CID 167551066) is 4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid is CS(=O)(=O)c1cc(CS(=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)methylsulfonyl]benzoic acid?
The InChIKey is IIEBDEUNEADZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO6S2/c1-32(28,29)22-11-16(18(12-19(22)24)20-4-2-3-9-25-20)13-33(30,31)21-10-15(23(26)27)7-8-17(21)14-5-6-14/h2-4,7-12,14H,5-6,13H2,1H3,(H,26,27).
What are the key properties of 4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid?
4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid has a molecular weight of 489.55 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 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)methylsulfonyl]benzoic acid is sourced from PubChem (CID 167551066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).