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

C89H65Cl4F4N5O16S6 — CID 167633646

IUPAC3-[[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
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1cncs1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccc(Cl)s2)cc1Cl.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.C22H15Cl2NO4S2.C20H16F3NO4S2/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;23-18-9-17(19-5-6-21(24)30-19)15(7-14(18)10-25)11-31(28,29)20-8-13(22(26)27)3-4-16(20)12-1-2-12;1-2-12-3-4-13(19(25)26)8-18(12)30(27,28)10-14-7-15(20(21,22)23)5-6-16(14)17-9-24-11-29-17/h1-3,6-11,14H,4-5,13H2,(H,28,29);1-3,6-11,14H,4-5,13H2,(H,27,28);3-9,12H,1-2,11H2,(H,26,27);3-9,11H,2,10H2,1H3,(H,25,26)
InChIKeyODWRAEXIYALHPF-UHFFFAOYSA-N
MW1870.72 g/mol
LogP21.60
Rot. Bonds24

About 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

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 (PubChem CID 167633646) has the molecular formula C89H65Cl4F4N5O16S6 and a molecular weight of 1870.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID167633646
Molecular FormulaC89H65Cl4F4N5O16S6
Molecular Weight1870.72 g/mol
Exact Mass1867.14
IUPAC Name3-[[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
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1cncs1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccc(Cl)s2)cc1Cl.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.C22H15Cl2NO4S2.C20H16F3NO4S2/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;23-18-9-17(19-5-6-21(24)30-19)15(7-14(18)10-25)11-31(28,29)20-8-13(22(26)27)3-4-16(20)12-1-2-12;1-2-12-3-4-13(19(25)26)8-18(12)30(27,28)10-14-7-15(20(21,22)23)5-6-16(14)17-9-24-11-29-17/h1-3,6-11,14H,4-5,13H2,(H,28,29);1-3,6-11,14H,4-5,13H2,(H,27,28);3-9,12H,1-2,11H2,(H,26,27);3-9,11H,2,10H2,1H3,(H,25,26)
InChIKeyODWRAEXIYALHPF-UHFFFAOYSA-N
XLogP21.60
TPSA382.91 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001870.72
LogP ≤ 521.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 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 with MolForge

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Related Compounds

2-[4-[2-chloro-4-(4-fluorophenyl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol;2-[4-(2-chloro-4-pyridin-4-ylphenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol;2-[4-[2-chloro-4-(1,3-thiazol-2-yl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol;3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzamide;1-[3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]cyclopropane-1-carboxamide;(2R)-2-[4-[(3-cyclopropyl-4-pyridinyl)sulfonyl]phenyl]-1,1,1-trifluoropropan-2-ol;4-[3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]benzonitrile;1-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]methyl]cyclopropane-1-carbonitrile
CID 161495225
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-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
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
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
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
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
3-[[4-chloro-5-cyano-2-(1,3-thiazol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167608616
3-[(4-Chloro-5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167665914

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1cncs1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccc(Cl)s2)cc1Cl.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-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?
The InChIKey is ODWRAEXIYALHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFNO4S.C23H17ClN2O4S.C22H15Cl2NO4S2.C20H16F3NO4S2/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;23-18-9-17(19-5-6-21(24)30-19)15(7-14(18)10-25)11-31(28,29)20-8-13(22(26)27)3-4-16(20)12-1-2-12;1-2-12-3-4-13(19(25)26)8-18(12)30(27,28)10-14-7-15(20(21,22)23)5-6-16(14)17-9-24-11-29-17/h1-3,6-11,14H,4-5,13H2,(H,28,29);1-3,6-11,14H,4-5,13H2,(H,27,28);3-9,12H,1-2,11H2,(H,26,27);3-9,11H,2,10H2,1H3,(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 1870.72 g/mol, XLogP of 21.60, 24 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167633646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).