3-[[5-cyano-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-phenylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

C93H74F3N5O16S5 — CID 167636045

IUPAC3-[[5-cyano-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-phenylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCc1ccc(-c2ccc(C#N)cc2CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)s1.N#Cc1ccc(-c2ccccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1ccc(-c2cccnc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2-c2cccnc2)c1
InChIInChI=1S/C24H19NO4S.C23H18F3NO4S.C23H18N2O4S.C23H19NO4S2/c25-14-16-6-10-21(17-4-2-1-3-5-17)20(12-16)15-30(28,29)23-13-19(24(26)27)9-11-22(23)18-7-8-18;24-23(25,26)18-6-8-19(16-2-1-9-27-12-16)17(10-18)13-32(30,31)21-11-15(22(28)29)5-7-20(21)14-3-4-14;24-12-15-3-7-20(18-2-1-9-25-13-18)19(10-15)14-30(28,29)22-11-17(23(26)27)6-8-21(22)16-4-5-16;1-14-2-9-21(29-14)19-7-3-15(12-24)10-18(19)13-30(27,28)22-11-17(23(25)26)6-8-20(22)16-4-5-16/h1-6,9-13,18H,7-8,15H2,(H,26,27);1-2,5-12,14H,3-4,13H2,(H,28,29);1-3,6-11,13,16H,4-5,14H2,(H,26,27);2-3,6-11,16H,4-5,13H2,1H3,(H,25,26)
InChIKeyOMHXTOZGPIDXGN-UHFFFAOYSA-N
MW1734.96 g/mol
LogP19.41
Rot. Bonds24

About 3-[[5-cyano-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-phenylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

3-[[5-cyano-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-phenylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167636045) has the molecular formula C93H74F3N5O16S5 and a molecular weight of 1734.96 g/mol. Its IUPAC name is 3-[[5-cyano-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-phenylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-cyano-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-phenylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167636045
Molecular FormulaC93H74F3N5O16S5
Molecular Weight1734.96 g/mol
Exact Mass1733.37
IUPAC Name3-[[5-cyano-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-phenylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCc1ccc(-c2ccc(C#N)cc2CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)s1.N#Cc1ccc(-c2ccccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1ccc(-c2cccnc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2-c2cccnc2)c1
InChIInChI=1S/C24H19NO4S.C23H18F3NO4S.C23H18N2O4S.C23H19NO4S2/c25-14-16-6-10-21(17-4-2-1-3-5-17)20(12-16)15-30(28,29)23-13-19(24(26)27)9-11-22(23)18-7-8-18;24-23(25,26)18-6-8-19(16-2-1-9-27-12-16)17(10-18)13-32(30,31)21-11-15(22(28)29)5-7-20(21)14-3-4-14;24-12-15-3-7-20(18-2-1-9-25-13-18)19(10-15)14-30(28,29)22-11-17(23(26)27)6-8-21(22)16-4-5-16;1-14-2-9-21(29-14)19-7-3-15(12-24)10-18(19)13-30(27,28)22-11-17(23(25)26)6-8-20(22)16-4-5-16/h1-6,9-13,18H,7-8,15H2,(H,26,27);1-2,5-12,14H,3-4,13H2,(H,28,29);1-3,6-11,13,16H,4-5,14H2,(H,26,27);2-3,6-11,16H,4-5,13H2,1H3,(H,25,26)
InChIKeyOMHXTOZGPIDXGN-UHFFFAOYSA-N
XLogP19.41
TPSA382.91 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001734.96
LogP ≤ 519.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 3-[[5-cyano-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-phenylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid with MolForge

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Related Compounds

N-[4-(4-cyanophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);N-cyclopropyl-N-(4-thiophen-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;4-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]cyclohexyl]benzamide
CID 159470693
3-[[5-Cyano-2-(3-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167538185
4-cyclopropyl-3-[[2-(4-fluorocyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167538202
3-[[5-Cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167587492
4-Cyclopropyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[(5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid
CID 167601333
3-[(5-Cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167613315
3-[[4-Chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(4-chloro-5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167633646
4-Cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167636046
3-[(5-Cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)methylsulfonyl]benzoic acid;4-ethyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167662499
Bis(2-{5-[(2-carboxyphenyl)sulfanylmethyl]-2,4-dimethylbenzylsulfanyl}benzoato-\ kappa^2^O,O')bis(pyridine-kappaN)iron(II)
CID 168309981
3-[[5-Cyano-2-(3-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(4-methylcyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
CID 167538183
4-Tert-butyl-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid
CID 167551064

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-phenylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 3-[[5-cyano-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-phenylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167636045) is 3-[[5-cyano-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-phenylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[[5-cyano-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-phenylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 3-[[5-cyano-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-phenylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is Cc1ccc(-c2ccc(C#N)cc2CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)s1.N#Cc1ccc(-c2ccccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1ccc(-c2cccnc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2-c2cccnc2)c1.
What is the InChIKey of 3-[[5-cyano-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-phenylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is OMHXTOZGPIDXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4S.C23H18F3NO4S.C23H18N2O4S.C23H19NO4S2/c25-14-16-6-10-21(17-4-2-1-3-5-17)20(12-16)15-30(28,29)23-13-19(24(26)27)9-11-22(23)18-7-8-18;24-23(25,26)18-6-8-19(16-2-1-9-27-12-16)17(10-18)13-32(30,31)21-11-15(22(28)29)5-7-20(21)14-3-4-14;24-12-15-3-7-20(18-2-1-9-25-13-18)19(10-15)14-30(28,29)22-11-17(23(26)27)6-8-21(22)16-4-5-16;1-14-2-9-21(29-14)19-7-3-15(12-24)10-18(19)13-30(27,28)22-11-17(23(25)26)6-8-20(22)16-4-5-16/h1-6,9-13,18H,7-8,15H2,(H,26,27);1-2,5-12,14H,3-4,13H2,(H,28,29);1-3,6-11,13,16H,4-5,14H2,(H,26,27);2-3,6-11,16H,4-5,13H2,1H3,(H,25,26).
What are the key properties of 3-[[5-cyano-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-phenylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
3-[[5-cyano-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-phenylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 1734.96 g/mol, XLogP of 19.41, 24 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-2-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-phenylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167636045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).