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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]sulfonylbenzoic acid
CID 22921993
4-Chloro-3-methylsulfonyl-2-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzoic acid
CID 66586286
4-Ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167534644
3-[[5-Cyano-2-(3-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167538185
4-Ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167543319
4-Ethyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167548242
4-Cyclopropyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167601334
3-[(5-Cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167613315
4-Cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167636046
5-Chloro-2-fluoro-3-(pyridin-2-ylmethylsulfonyl)benzoic acid
CID 43323191
4-Cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid
CID 167551066
4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid
CID 167622941

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).