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

C90H71ClF8N6O16S4 — CID 167699403

IUPAC3-[[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
SMILESCc1cc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1C(F)(F)F.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)c(Cl)cc2-n2cccc2)c1
InChIInChI=1S/C23H20F3NO4S.C23H17FN2O4S.C22H17ClF3NO4S.C22H17FN2O4S/c1-14-10-20(27-8-2-3-9-27)17(11-19(14)23(24,25)26)13-32(30,31)21-12-16(22(28)29)6-7-18(21)15-4-5-15;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;23-18-11-19(27-7-1-2-8-27)15(9-17(18)22(24,25)26)12-32(30,31)20-10-14(21(28)29)5-6-16(20)13-3-4-13;23-19-11-20(25-7-1-2-8-25)17(9-16(19)12-24)13-30(28,29)21-10-15(22(26)27)5-6-18(21)14-3-4-14/h2-3,6-12,15H,4-5,13H2,1H3,(H,28,29);1-3,6-11,14H,4-5,13H2,(H,27,28);1-2,5-11,13H,3-4,12H2,(H,28,29);1-2,5-11,14H,3-4,13H2,(H,26,27)
InChIKeyYDNBJESCTGNIAC-UHFFFAOYSA-N
MW1808.29 g/mol
LogP19.40
Rot. Bonds24

About 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

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 (PubChem CID 167699403) has the molecular formula C90H71ClF8N6O16S4 and a molecular weight of 1808.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID167699403
Molecular FormulaC90H71ClF8N6O16S4
Molecular Weight1808.29 g/mol
Exact Mass1806.34
IUPAC Name3-[[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
SMILESCc1cc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1C(F)(F)F.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)c(Cl)cc2-n2cccc2)c1
InChIInChI=1S/C23H20F3NO4S.C23H17FN2O4S.C22H17ClF3NO4S.C22H17FN2O4S/c1-14-10-20(27-8-2-3-9-27)17(11-19(14)23(24,25)26)13-32(30,31)21-12-16(22(28)29)6-7-18(21)15-4-5-15;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;23-18-11-19(27-7-1-2-8-27)15(9-17(18)22(24,25)26)12-32(30,31)20-10-14(21(28)29)5-6-16(20)13-3-4-13;23-19-11-20(25-7-1-2-8-25)17(9-16(19)12-24)13-30(28,29)21-10-15(22(26)27)5-6-18(21)14-3-4-14/h2-3,6-12,15H,4-5,13H2,1H3,(H,28,29);1-3,6-11,14H,4-5,13H2,(H,27,28);1-2,5-11,13H,3-4,12H2,(H,28,29);1-2,5-11,14H,3-4,13H2,(H,26,27)
InChIKeyYDNBJESCTGNIAC-UHFFFAOYSA-N
XLogP19.40
TPSA361.02 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001808.29
LogP ≤ 519.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Related Compounds

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-[[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-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-[[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
3-[(5-Cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[(5-methylsulfonyl-2-pyrrol-1-ylphenyl)methylsulfonyl]benzoic acid
CID 167595519
3-[[2-(5-Chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-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-(5-methylthiophen-2-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
CID 167680013
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1C(F)(F)F.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)c(Cl)cc2-n2cccc2)c1.
What is the InChIKey of 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?
The InChIKey is YDNBJESCTGNIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO4S.C23H17FN2O4S.C22H17ClF3NO4S.C22H17FN2O4S/c1-14-10-20(27-8-2-3-9-27)17(11-19(14)23(24,25)26)13-32(30,31)21-12-16(22(28)29)6-7-18(21)15-4-5-15;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;23-18-11-19(27-7-1-2-8-27)15(9-17(18)22(24,25)26)12-32(30,31)20-10-14(21(28)29)5-6-16(20)13-3-4-13;23-19-11-20(25-7-1-2-8-25)17(9-16(19)12-24)13-30(28,29)21-10-15(22(26)27)5-6-18(21)14-3-4-14/h2-3,6-12,15H,4-5,13H2,1H3,(H,28,29);1-3,6-11,14H,4-5,13H2,(H,27,28);1-2,5-11,13H,3-4,12H2,(H,28,29);1-2,5-11,14H,3-4,13H2,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 1808.29 g/mol, XLogP of 19.40, 24 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167699403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).