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;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

C90H71Cl3F7N5O16S4 — CID 167670591

IUPAC3-[[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;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)c(C)cc1-n1cccc1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)c(Cl)cc1-n1cccc1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2cccc(F)c2)cc1Cl.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl
InChIInChI=1S/C24H17ClFNO4S.C23H17ClN2O4S.C22H20F3NO4S.C21H17ClF3NO4S/c25-22-11-21(15-2-1-3-19(26)9-15)18(8-17(22)12-27)13-32(30,31)23-10-16(24(28)29)6-7-20(23)14-4-5-14;24-20-11-19(21-3-1-2-8-26-21)17(9-16(20)12-25)13-31(29,30)22-10-15(23(27)28)6-7-18(22)14-4-5-14;1-3-15-6-7-16(21(27)28)12-20(15)31(29,30)13-17-11-18(22(23,24)25)14(2)10-19(17)26-8-4-5-9-26;1-2-13-5-6-14(20(27)28)10-19(13)31(29,30)12-15-9-16(21(23,24)25)17(22)11-18(15)26-7-3-4-8-26/h1-3,6-11,14H,4-5,13H2,(H,28,29);1-3,6-11,14H,4-5,13H2,(H,27,28);4-12H,3,13H2,1-2H3,(H,27,28);3-11H,2,12H2,1H3,(H,27,28)
InChIKeyUBAHMAJESLTOAD-UHFFFAOYSA-N
MW1846.19 g/mol
LogP20.81
Rot. Bonds24

About 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;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic 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;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167670591) has the molecular formula C90H71Cl3F7N5O16S4 and a molecular weight of 1846.19 g/mol. Its IUPAC name is 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;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[[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;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167670591
Molecular FormulaC90H71Cl3F7N5O16S4
Molecular Weight1846.19 g/mol
Exact Mass1843.27
IUPAC Name3-[[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;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)c(C)cc1-n1cccc1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)c(Cl)cc1-n1cccc1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2cccc(F)c2)cc1Cl.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl
InChIInChI=1S/C24H17ClFNO4S.C23H17ClN2O4S.C22H20F3NO4S.C21H17ClF3NO4S/c25-22-11-21(15-2-1-3-19(26)9-15)18(8-17(22)12-27)13-32(30,31)23-10-16(24(28)29)6-7-20(23)14-4-5-14;24-20-11-19(21-3-1-2-8-26-21)17(9-16(20)12-25)13-31(29,30)22-10-15(23(27)28)6-7-18(22)14-4-5-14;1-3-15-6-7-16(21(27)28)12-20(15)31(29,30)13-17-11-18(22(23,24)25)14(2)10-19(17)26-8-4-5-9-26;1-2-13-5-6-14(20(27)28)10-19(13)31(29,30)12-15-9-16(21(23,24)25)17(22)11-18(15)26-7-3-4-8-26/h1-3,6-11,14H,4-5,13H2,(H,28,29);1-3,6-11,14H,4-5,13H2,(H,27,28);4-12H,3,13H2,1-2H3,(H,27,28);3-11H,2,12H2,1H3,(H,27,28)
InChIKeyUBAHMAJESLTOAD-UHFFFAOYSA-N
XLogP20.81
TPSA356.09 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001846.19
LogP ≤ 520.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 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;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid with MolForge

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Related Compounds

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
3-[[4-Chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167699403
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
3-[[4-Chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(4-chlorocyclopenta-1,3-dien-1-yl)-5-cyano-3-methylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyano-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(5-cyano-3-methyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167572759
3-[[2-(5-Chlorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(3-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-phenylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(5-methylthiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
CID 167593692
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;3-[[5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid
CID 167702212

Frequently Asked Questions

What is the IUPAC name of 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;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 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;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167670591) is 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;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 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;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 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;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)c(C)cc1-n1cccc1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)c(Cl)cc1-n1cccc1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2cccc(F)c2)cc1Cl.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl.
What is the InChIKey of 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;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is UBAHMAJESLTOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFNO4S.C23H17ClN2O4S.C22H20F3NO4S.C21H17ClF3NO4S/c25-22-11-21(15-2-1-3-19(26)9-15)18(8-17(22)12-27)13-32(30,31)23-10-16(24(28)29)6-7-20(23)14-4-5-14;24-20-11-19(21-3-1-2-8-26-21)17(9-16(20)12-25)13-31(29,30)22-10-15(23(27)28)6-7-18(22)14-4-5-14;1-3-15-6-7-16(21(27)28)12-20(15)31(29,30)13-17-11-18(22(23,24)25)14(2)10-19(17)26-8-4-5-9-26;1-2-13-5-6-14(20(27)28)10-19(13)31(29,30)12-15-9-16(21(23,24)25)17(22)11-18(15)26-7-3-4-8-26/h1-3,6-11,14H,4-5,13H2,(H,28,29);1-3,6-11,14H,4-5,13H2,(H,27,28);4-12H,3,13H2,1-2H3,(H,27,28);3-11H,2,12H2,1H3,(H,27,28).
What are the key properties of 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;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic 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;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 1846.19 g/mol, XLogP of 20.81, 24 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167670591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).