3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-4-fluorophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclobutylbenzoic acid;3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid

C95H76ClFN8O17S4 — CID 167565893

IUPAC3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-4-fluorophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclobutylbenzoic acid;3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid
SMILESCc1oncc1-c1ccc(-c2cccnc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(C2=CC=C(Cl)C2)cc1F.N#Cc1ccc(-c2ccccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CCC2)c1.N#Cc1ccc(-c2ncccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C26H22N2O5S.C24H20N2O4S.C23H17ClFNO4S.C22H17N3O4S/c1-16-24(14-28-33-16)18-6-8-22(20-3-2-10-27-13-20)21(11-18)15-34(31,32)25-12-19(26(29)30)7-9-23(25)17-4-5-17;25-14-16-7-9-20(22-6-1-2-11-26-22)19(12-16)15-31(29,30)23-13-18(24(27)28)8-10-21(23)17-4-3-5-17;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;23-12-14-2-6-19(21-24-8-1-9-25-21)17(10-14)13-30(28,29)20-11-16(22(26)27)5-7-18(20)15-3-4-15/h2-3,6-14,17H,4-5,15H2,1H3,(H,29,30);1-2,6-13,17H,3-5,15H2,(H,27,28);3-7,9-10,13H,1-2,8,12H2,(H,27,28);1-2,5-11,15H,3-4,13H2,(H,26,27)
InChIKeyFGVJMJPONKWRTR-UHFFFAOYSA-N
MW1784.41 g/mol
LogP18.54
Rot. Bonds25

About 3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-4-fluorophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclobutylbenzoic acid;3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid

3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-4-fluorophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclobutylbenzoic acid;3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid (PubChem CID 167565893) has the molecular formula C95H76ClFN8O17S4 and a molecular weight of 1784.41 g/mol. Its IUPAC name is 3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-4-fluorophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclobutylbenzoic acid;3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-4-fluorophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclobutylbenzoic acid;3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid
PubChem CID167565893
Molecular FormulaC95H76ClFN8O17S4
Molecular Weight1784.41 g/mol
Exact Mass1782.39
IUPAC Name3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-4-fluorophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclobutylbenzoic acid;3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid
SMILESCc1oncc1-c1ccc(-c2cccnc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(C2=CC=C(Cl)C2)cc1F.N#Cc1ccc(-c2ccccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CCC2)c1.N#Cc1ccc(-c2ncccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C26H22N2O5S.C24H20N2O4S.C23H17ClFNO4S.C22H17N3O4S/c1-16-24(14-28-33-16)18-6-8-22(20-3-2-10-27-13-20)21(11-18)15-34(31,32)25-12-19(26(29)30)7-9-23(25)17-4-5-17;25-14-16-7-9-20(22-6-1-2-11-26-22)19(12-16)15-31(29,30)23-13-18(24(27)28)8-10-21(23)17-4-3-5-17;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;23-12-14-2-6-19(21-24-8-1-9-25-21)17(10-14)13-30(28,29)20-11-16(22(26)27)5-7-18(20)15-3-4-15/h2-3,6-14,17H,4-5,15H2,1H3,(H,29,30);1-2,6-13,17H,3-5,15H2,(H,27,28);3-7,9-10,13H,1-2,8,12H2,(H,27,28);1-2,5-11,15H,3-4,13H2,(H,26,27)
InChIKeyFGVJMJPONKWRTR-UHFFFAOYSA-N
XLogP18.54
TPSA434.72 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001784.41
LogP ≤ 518.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-4-fluorophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclobutylbenzoic acid;3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclobutylbenzoic acid;3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(2H-pyrrol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid
CID 167551871
3-[[5-cyano-4-fluoro-2-(3H-pyrrol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid
CID 167622939

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-4-fluorophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclobutylbenzoic acid;3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-4-fluorophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclobutylbenzoic acid;3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid (CID 167565893) is 3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-4-fluorophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclobutylbenzoic acid;3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-4-fluorophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclobutylbenzoic acid;3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-4-fluorophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclobutylbenzoic acid;3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid is Cc1oncc1-c1ccc(-c2cccnc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(C2=CC=C(Cl)C2)cc1F.N#Cc1ccc(-c2ccccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CCC2)c1.N#Cc1ccc(-c2ncccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-4-fluorophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclobutylbenzoic acid;3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid?
The InChIKey is FGVJMJPONKWRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5S.C24H20N2O4S.C23H17ClFNO4S.C22H17N3O4S/c1-16-24(14-28-33-16)18-6-8-22(20-3-2-10-27-13-20)21(11-18)15-34(31,32)25-12-19(26(29)30)7-9-23(25)17-4-5-17;25-14-16-7-9-20(22-6-1-2-11-26-22)19(12-16)15-31(29,30)23-13-18(24(27)28)8-10-21(23)17-4-3-5-17;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;23-12-14-2-6-19(21-24-8-1-9-25-21)17(10-14)13-30(28,29)20-11-16(22(26)27)5-7-18(20)15-3-4-15/h2-3,6-14,17H,4-5,15H2,1H3,(H,29,30);1-2,6-13,17H,3-5,15H2,(H,27,28);3-7,9-10,13H,1-2,8,12H2,(H,27,28);1-2,5-11,15H,3-4,13H2,(H,26,27).
What are the key properties of 3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-4-fluorophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclobutylbenzoic acid;3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid?
3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-4-fluorophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclobutylbenzoic acid;3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid has a molecular weight of 1784.41 g/mol, XLogP of 18.54, 25 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-4-fluorophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclobutylbenzoic acid;3-[(5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167565893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).