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

C103H83Cl2FN4O16S7 — CID 167542809

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

3-[[4-chloro-2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyanophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-methylphenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167542809) has the molecular formula C103H83Cl2FN4O16S7 and a molecular weight of 1947.18 g/mol. Its IUPAC name is 3-[[4-chloro-2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyanophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-methylphenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-chloro-2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyanophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-methylphenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
• PubChem CID: 167542809
• Molecular Formula: C103H83Cl2FN4O16S7
• Molecular Weight: 1947.18 g/mol
• Exact Mass: 1944.32
• IUPAC Name: 3-[[4-chloro-2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyanophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-methylphenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
• SMILES: Cc1cccc(-c2ccc(-c3cnsc3C)cc2CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(C2=CC=C(Cl)C2)cc1Cl.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2cccc(F)c2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2ccccc2)c1
• InChI: InChI=1S/C28H25NO4S2.C26H20FNO4S2.C26H21NO4S2.C23H17Cl2NO4S/c1-17-4-3-5-20(12-17)24-10-8-21(26-15-29-34-18(26)2)13-23(24)16-35(32,33)27-14-22(28(30)31)9-11-25(27)19-6-7-19;27-21-3-1-2-17(13-21)22-8-6-18(24-10-11-28-33-24)12-20(22)15-34(31,32)25-14-19(26(29)30)7-9-23(25)16-4-5-16;28-26(29)20-9-11-23(18-6-7-18)25(15-20)33(30,31)16-21-14-19(24-12-13-27-32-24)8-10-22(21)17-4-2-1-3-5-17;24-18-5-3-14(8-18)20-10-21(25)16(11-26)7-17(20)12-31(29,30)22-9-15(23(27)28)4-6-19(22)13-1-2-13/h3-5,8-15,19H,6-7,16H2,1-2H3,(H,30,31);1-3,6-14,16H,4-5,15H2,(H,29,30);1-5,8-15,18H,6-7,16H2,(H,28,29);3-7,9-10,13H,1-2,8,12H2,(H,27,28)
• InChIKey: BKGXVTZOPGVCFZ-UHFFFAOYSA-N
• XLogP: 24.51
• TPSA: 348.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1947.18
LogP ≤ 5	24.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of 3-[[4-chloro-2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyanophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-methylphenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid (CID 167542809) is 3-[[4-chloro-2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyanophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-methylphenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid.

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

The canonical SMILES for 3-[[4-chloro-2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyanophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-methylphenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid is Cc1cccc(-c2ccc(-c3cnsc3C)cc2CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(C2=CC=C(Cl)C2)cc1Cl.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2cccc(F)c2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)ccc2-c2ccccc2)c1.

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

The InChIKey is BKGXVTZOPGVCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4S2.C26H20FNO4S2.C26H21NO4S2.C23H17Cl2NO4S/c1-17-4-3-5-20(12-17)24-10-8-21(26-15-29-34-18(26)2)13-23(24)16-35(32,33)27-14-22(28(30)31)9-11-25(27)19-6-7-19;27-21-3-1-2-17(13-21)22-8-6-18(24-10-11-28-33-24)12-20(22)15-34(31,32)25-14-19(26(29)30)7-9-23(25)16-4-5-16;28-26(29)20-9-11-23(18-6-7-18)25(15-20)33(30,31)16-21-14-19(24-12-13-27-32-24)8-10-22(21)17-4-2-1-3-5-17;24-18-5-3-14(8-18)20-10-21(25)16(11-26)7-17(20)12-31(29,30)22-9-15(23(27)28)4-6-19(22)13-1-2-13/h3-5,8-15,19H,6-7,16H2,1-2H3,(H,30,31);1-3,6-14,16H,4-5,15H2,(H,29,30);1-5,8-15,18H,6-7,16H2,(H,28,29);3-7,9-10,13H,1-2,8,12H2,(H,27,28).

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

3-[[4-chloro-2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyanophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-methylphenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 1947.18 g/mol, XLogP of 24.51, 27 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyanophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(3-methylphenyl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167542809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).