3-[[5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-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

C95H76FN5O16S4 — CID 167576010

IUPAC3-[[5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-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
SMILESCC1=CC=C(c2ccc(C#N)cc2CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)C1.N#Cc1ccc(-c2cccc(F)c2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.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
InChIInChI=1S/C24H18FNO4S.C24H21NO4S.C24H19NO4S.C23H18N2O4S/c25-20-3-1-2-17(11-20)21-8-4-15(13-26)10-19(21)14-31(29,30)23-12-18(24(27)28)7-9-22(23)16-5-6-16;1-15-2-4-18(10-15)21-8-3-16(13-25)11-20(21)14-30(28,29)23-12-19(24(26)27)7-9-22(23)17-5-6-17;25-14-16-6-10-21(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;24-12-15-3-7-20(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/h1-4,7-12,16H,5-6,14H2,(H,27,28);2-4,7-9,11-12,17H,5-6,10,14H2,1H3,(H,26,27);1-6,9-13,18H,7-8,15H2,(H,26,27);1-3,6-11,13,16H,4-5,14H2,(H,26,27)
InChIKeyGNRWKJNKQRPMMN-UHFFFAOYSA-N
MW1690.94 g/mol
LogP18.70
Rot. Bonds24

About 3-[[5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-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

3-[[5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-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 (PubChem CID 167576010) has the molecular formula C95H76FN5O16S4 and a molecular weight of 1690.94 g/mol. Its IUPAC name is 3-[[5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-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.

Molecular Properties

Compound Name3-[[5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-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
PubChem CID167576010
Molecular FormulaC95H76FN5O16S4
Molecular Weight1690.94 g/mol
Exact Mass1689.42
IUPAC Name3-[[5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-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
SMILESCC1=CC=C(c2ccc(C#N)cc2CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)C1.N#Cc1ccc(-c2cccc(F)c2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.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
InChIInChI=1S/C24H18FNO4S.C24H21NO4S.C24H19NO4S.C23H18N2O4S/c25-20-3-1-2-17(11-20)21-8-4-15(13-26)10-19(21)14-31(29,30)23-12-18(24(27)28)7-9-22(23)16-5-6-16;1-15-2-4-18(10-15)21-8-3-16(13-25)11-20(21)14-30(28,29)23-12-19(24(26)27)7-9-22(23)17-5-6-17;25-14-16-6-10-21(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;24-12-15-3-7-20(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/h1-4,7-12,16H,5-6,14H2,(H,27,28);2-4,7-9,11-12,17H,5-6,10,14H2,1H3,(H,26,27);1-6,9-13,18H,7-8,15H2,(H,26,27);1-3,6-11,13,16H,4-5,14H2,(H,26,27)
InChIKeyGNRWKJNKQRPMMN-UHFFFAOYSA-N
XLogP18.70
TPSA393.81 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001690.94
LogP ≤ 518.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 3-[[5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-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 with MolForge

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Related Compounds

4-Ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167534644
3-[[5-Cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167538184
3-[[5-Cyano-2-(3-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167538185
4-Ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167543319
4-Ethyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167548242
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
3-[(5-Cyano-4-fluoro-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167593517
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
4-Cyclopropyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167601334
3-[(5-Cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167613315
3-[[2-(3-Cyanophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167633767
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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-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?
The IUPAC name of 3-[[5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-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 (CID 167576010) is 3-[[5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-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.
What is the SMILES notation for 3-[[5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-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?
The canonical SMILES for 3-[[5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-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 is CC1=CC=C(c2ccc(C#N)cc2CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)C1.N#Cc1ccc(-c2cccc(F)c2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.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.
What is the InChIKey of 3-[[5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-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?
The InChIKey is GNRWKJNKQRPMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO4S.C24H21NO4S.C24H19NO4S.C23H18N2O4S/c25-20-3-1-2-17(11-20)21-8-4-15(13-26)10-19(21)14-31(29,30)23-12-18(24(27)28)7-9-22(23)16-5-6-16;1-15-2-4-18(10-15)21-8-3-16(13-25)11-20(21)14-30(28,29)23-12-19(24(26)27)7-9-22(23)17-5-6-17;25-14-16-6-10-21(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;24-12-15-3-7-20(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/h1-4,7-12,16H,5-6,14H2,(H,27,28);2-4,7-9,11-12,17H,5-6,10,14H2,1H3,(H,26,27);1-6,9-13,18H,7-8,15H2,(H,26,27);1-3,6-11,13,16H,4-5,14H2,(H,26,27).
What are the key properties of 3-[[5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-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?
3-[[5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-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 has a molecular weight of 1690.94 g/mol, XLogP of 18.70, 24 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-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 is sourced from PubChem (CID 167576010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).