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

C94H77N9O17S4 — CID 167551871

IUPAC3-[(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
SMILESCc1oncc1-c1ccc(-c2cccnc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.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.N#Cc1ccc(C2=NCC=C2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C26H22N2O5S.C24H20N2O4S.C22H17N3O4S.C22H18N2O4S/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;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;23-12-14-3-7-18(20-2-1-9-24-20)17(10-14)13-29(27,28)21-11-16(22(25)26)6-8-19(21)15-4-5-15/h2-3,6-14,17H,4-5,15H2,1H3,(H,29,30);1-2,6-13,17H,3-5,15H2,(H,27,28);1-2,5-11,15H,3-4,13H2,(H,26,27);1-3,6-8,10-11,15H,4-5,9,13H2,(H,25,26)
InChIKeyCMXVBFXRFVAEAJ-UHFFFAOYSA-N
MW1732.96 g/mol
LogP16.85
Rot. Bonds25

About 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

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 (PubChem CID 167551871) has the molecular formula C94H77N9O17S4 and a molecular weight of 1732.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID167551871
Molecular FormulaC94H77N9O17S4
Molecular Weight1732.96 g/mol
Exact Mass1731.43
IUPAC Name3-[(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
SMILESCc1oncc1-c1ccc(-c2cccnc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.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.N#Cc1ccc(C2=NCC=C2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C26H22N2O5S.C24H20N2O4S.C22H17N3O4S.C22H18N2O4S/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;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;23-12-14-3-7-18(20-2-1-9-24-20)17(10-14)13-29(27,28)21-11-16(22(25)26)6-8-19(21)15-4-5-15/h2-3,6-14,17H,4-5,15H2,1H3,(H,29,30);1-2,6-13,17H,3-5,15H2,(H,27,28);1-2,5-11,15H,3-4,13H2,(H,26,27);1-3,6-8,10-11,15H,4-5,9,13H2,(H,25,26)
InChIKeyCMXVBFXRFVAEAJ-UHFFFAOYSA-N
XLogP16.85
TPSA447.08 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001732.96
LogP ≤ 516.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze 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 with MolForge

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Related Compounds

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
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1oncc1-c1ccc(-c2cccnc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.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.N#Cc1ccc(C2=NCC=C2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 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?
The InChIKey is CMXVBFXRFVAEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5S.C24H20N2O4S.C22H17N3O4S.C22H18N2O4S/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;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;23-12-14-3-7-18(20-2-1-9-24-20)17(10-14)13-29(27,28)21-11-16(22(25)26)6-8-19(21)15-4-5-15/h2-3,6-14,17H,4-5,15H2,1H3,(H,29,30);1-2,6-13,17H,3-5,15H2,(H,27,28);1-2,5-11,15H,3-4,13H2,(H,26,27);1-3,6-8,10-11,15H,4-5,9,13H2,(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 1732.96 g/mol, XLogP of 16.85, 25 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167551871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).