3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-3-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyano-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(5-cyano-3-methyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid

C90H68Cl2N8O16S5 — CID 167572759

About 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-3-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyano-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(5-cyano-3-methyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid

3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-3-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyano-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(5-cyano-3-methyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid (PubChem CID 167572759) has the molecular formula C90H68Cl2N8O16S5 and a molecular weight of 1748.81 g/mol. Its IUPAC name is 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-3-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyano-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(5-cyano-3-methyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-3-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyano-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(5-cyano-3-methyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
• PubChem CID: 167572759
• Molecular Formula: C90H68Cl2N8O16S5
• Molecular Weight: 1748.81 g/mol
• Exact Mass: 1746.27
• IUPAC Name: 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-3-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyano-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(5-cyano-3-methyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
• SMILES: Cc1cc(C#N)cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1-c1ccccn1.Cc1cc(C#N)cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1C1=CC=C(Cl)C1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2cscn2)cc1Cl.N#Cc1ccc(-c2ccccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C#N)c1
• InChI: InChI=1S/C24H20ClNO4S.C24H20N2O4S.C21H15ClN2O4S2.C21H13N3O4S/c1-14-8-15(12-26)9-19(23(14)17-4-6-20(25)10-17)13-31(29,30)22-11-18(24(27)28)5-7-21(22)16-2-3-16;1-15-10-16(13-25)11-19(23(15)21-4-2-3-9-26-21)14-31(29,30)22-12-18(24(27)28)7-8-20(22)17-5-6-17;22-18-7-17(19-9-29-11-24-19)15(5-14(18)8-23)10-30(27,28)20-6-13(21(25)26)3-4-16(20)12-1-2-12;22-11-14-4-7-18(19-3-1-2-8-24-19)17(9-14)13-29(27,28)20-10-15(21(25)26)5-6-16(20)12-23/h4-9,11,16H,2-3,10,13H2,1H3,(H,27,28);2-4,7-12,17H,5-6,14H2,1H3,(H,27,28);3-7,9,11-12H,1-2,10H2,(H,25,26);1-10H,13H2,(H,25,26)
• InChIKey: GCZJTXLJZCYADT-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 443.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.81
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-3-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyano-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(5-cyano-3-methyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid?

The IUPAC name of 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-3-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyano-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(5-cyano-3-methyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid (CID 167572759) is 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-3-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyano-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(5-cyano-3-methyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid.

What is the SMILES notation for 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-3-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyano-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(5-cyano-3-methyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid?

The canonical SMILES for 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-3-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyano-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(5-cyano-3-methyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid is Cc1cc(C#N)cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1-c1ccccn1.Cc1cc(C#N)cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1C1=CC=C(Cl)C1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2cscn2)cc1Cl.N#Cc1ccc(-c2ccccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C#N)c1.

What is the InChIKey of 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-3-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyano-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(5-cyano-3-methyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid?

The InChIKey is GCZJTXLJZCYADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO4S.C24H20N2O4S.C21H15ClN2O4S2.C21H13N3O4S/c1-14-8-15(12-26)9-19(23(14)17-4-6-20(25)10-17)13-31(29,30)22-11-18(24(27)28)5-7-21(22)16-2-3-16;1-15-10-16(13-25)11-19(23(15)21-4-2-3-9-26-21)14-31(29,30)22-12-18(24(27)28)7-8-20(22)17-5-6-17;22-18-7-17(19-9-29-11-24-19)15(5-14(18)8-23)10-30(27,28)20-6-13(21(25)26)3-4-16(20)12-1-2-12;22-11-14-4-7-18(19-3-1-2-8-24-19)17(9-14)13-29(27,28)20-10-15(21(25)26)5-6-16(20)12-23/h4-9,11,16H,2-3,10,13H2,1H3,(H,27,28);2-4,7-12,17H,5-6,14H2,1H3,(H,27,28);3-7,9,11-12H,1-2,10H2,(H,25,26);1-10H,13H2,(H,25,26).

What are the key properties of 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-3-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyano-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(5-cyano-3-methyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid?

3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-3-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyano-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(5-cyano-3-methyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid has a molecular weight of 1748.81 g/mol, XLogP of 17.85, 23 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-3-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyano-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(5-cyano-3-methyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167572759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).