3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid

C23H20ClNO6S2 — CID 167551067

IUPAC3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESCS(=O)(=O)c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl
InChIInChI=1S/C23H20ClNO6S2/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)
InChIKeyCKJLKJBHFXKJSC-UHFFFAOYSA-N
MW506.00 g/mol
LogP4.36
Rot. Bonds7

About 3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid

3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid (PubChem CID 167551067) has the molecular formula C23H20ClNO6S2 and a molecular weight of 506.00 g/mol. Its IUPAC name is 3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
PubChem CID167551067
Molecular FormulaC23H20ClNO6S2
Molecular Weight506.00 g/mol
Exact Mass505.04
IUPAC Name3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESCS(=O)(=O)c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl
InChIInChI=1S/C23H20ClNO6S2/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)
InChIKeyCKJLKJBHFXKJSC-UHFFFAOYSA-N
XLogP4.36
TPSA118.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid (CID 167551067) is 3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid is CS(=O)(=O)c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl.
What is the InChIKey of 3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid?
The InChIKey is CKJLKJBHFXKJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO6S2/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 3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid?
3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid has a molecular weight of 506.00 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167551067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).