3-[(4-chloro-5-cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid

C88H68Cl2F4N6O18S6 — CID 167577733

IUPAC3-[(4-chloro-5-cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)c(Cl)cc1-n1cccc1.Cc1oncc1-c1ccc(-c2ccc(F)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1Cl.N#Cc1ccc(-c2cscn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C25H20FNO5S2.C22H17ClN2O4S.C21H16N2O4S2.C20H15ClF3NO5S/c1-14-21(12-27-32-14)16-4-6-19(22-8-9-24(26)33-22)18(10-16)13-34(30,31)23-11-17(25(28)29)5-7-20(23)15-2-3-15;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;22-9-13-1-5-17(19-10-28-12-23-19)16(7-13)11-29(26,27)20-8-15(21(24)25)4-6-18(20)14-2-3-14;1-30-17-5-4-12(19(26)27)9-18(17)31(28,29)11-13-8-14(20(22,23)24)15(21)10-16(13)25-6-2-3-7-25/h4-12,15H,2-3,13H2,1H3,(H,28,29);1-2,5-11,14H,3-4,13H2,(H,26,27);1,4-8,10,12,14H,2-3,11H2,(H,24,25);2-10H,11H2,1H3,(H,26,27)
InChIKeyGTNMEYIDBQLTOW-UHFFFAOYSA-N
MW1836.84 g/mol
LogP19.68
Rot. Bonds25

About 3-[(4-chloro-5-cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid

3-[(4-chloro-5-cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167577733) has the molecular formula C88H68Cl2F4N6O18S6 and a molecular weight of 1836.84 g/mol. Its IUPAC name is 3-[(4-chloro-5-cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-chloro-5-cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167577733
Molecular FormulaC88H68Cl2F4N6O18S6
Molecular Weight1836.84 g/mol
Exact Mass1834.22
IUPAC Name3-[(4-chloro-5-cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)c(Cl)cc1-n1cccc1.Cc1oncc1-c1ccc(-c2ccc(F)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1Cl.N#Cc1ccc(-c2cscn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C25H20FNO5S2.C22H17ClN2O4S.C21H16N2O4S2.C20H15ClF3NO5S/c1-14-21(12-27-32-14)16-4-6-19(22-8-9-24(26)33-22)18(10-16)13-34(30,31)23-11-17(25(28)29)5-7-20(23)15-2-3-15;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;22-9-13-1-5-17(19-10-28-12-23-19)16(7-13)11-29(26,27)20-8-15(21(24)25)4-6-18(20)14-2-3-14;1-30-17-5-4-12(19(26)27)9-18(17)31(28,29)11-13-8-14(20(22,23)24)15(21)10-16(13)25-6-2-3-7-25/h4-12,15H,2-3,13H2,1H3,(H,28,29);1-2,5-11,14H,3-4,13H2,(H,26,27);1,4-8,10,12,14H,2-3,11H2,(H,24,25);2-10H,11H2,1H3,(H,26,27)
InChIKeyGTNMEYIDBQLTOW-UHFFFAOYSA-N
XLogP19.68
TPSA391.35 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001836.84
LogP ≤ 519.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze 3-[(4-chloro-5-cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-5-cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 3-[(4-chloro-5-cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid (CID 167577733) is 3-[(4-chloro-5-cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[(4-chloro-5-cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 3-[(4-chloro-5-cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)c(Cl)cc1-n1cccc1.Cc1oncc1-c1ccc(-c2ccc(F)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1Cl.N#Cc1ccc(-c2cscn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 3-[(4-chloro-5-cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is GTNMEYIDBQLTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO5S2.C22H17ClN2O4S.C21H16N2O4S2.C20H15ClF3NO5S/c1-14-21(12-27-32-14)16-4-6-19(22-8-9-24(26)33-22)18(10-16)13-34(30,31)23-11-17(25(28)29)5-7-20(23)15-2-3-15;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;22-9-13-1-5-17(19-10-28-12-23-19)16(7-13)11-29(26,27)20-8-15(21(24)25)4-6-18(20)14-2-3-14;1-30-17-5-4-12(19(26)27)9-18(17)31(28,29)11-13-8-14(20(22,23)24)15(21)10-16(13)25-6-2-3-7-25/h4-12,15H,2-3,13H2,1H3,(H,28,29);1-2,5-11,14H,3-4,13H2,(H,26,27);1,4-8,10,12,14H,2-3,11H2,(H,24,25);2-10H,11H2,1H3,(H,26,27).
What are the key properties of 3-[(4-chloro-5-cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid?
3-[(4-chloro-5-cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 1836.84 g/mol, XLogP of 19.68, 25 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-5-cyano-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[5-cyano-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167577733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).