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

C85H76FN5O20S7 — CID 167595519

IUPAC3-[(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
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C#N)ccc1-n1cccc1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(S(C)(=O)=O)ccc1-c1ccc(F)s1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(S(C)(=O)=O)ccc1-n1cccc1.N#Cc1ccc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C22H18N2O4S.C21H19FO6S3.C21H18N2O4S.C21H21NO6S2/c23-13-15-3-8-20(24-9-1-2-10-24)18(11-15)14-29(27,28)21-12-17(22(25)26)6-7-19(21)16-4-5-16;1-3-13-4-5-14(21(23)24)11-19(13)31(27,28)12-15-10-16(30(2,25)26)6-7-17(15)18-8-9-20(22)29-18;1-2-16-6-7-17(21(24)25)12-20(16)28(26,27)14-18-11-15(13-22)5-8-19(18)23-9-3-4-10-23;1-3-15-6-7-16(21(23)24)13-20(15)30(27,28)14-17-12-18(29(2,25)26)8-9-19(17)22-10-4-5-11-22/h1-3,6-12,16H,4-5,14H2,(H,25,26);4-11H,3,12H2,1-2H3,(H,23,24);3-12H,2,14H2,1H3,(H,24,25);4-13H,3,14H2,1-2H3,(H,23,24)
InChIKeyIZYAFNUPEWVLEB-UHFFFAOYSA-N
MW1731.02 g/mol
LogP14.79
Rot. Bonds26

About 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

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 (PubChem CID 167595519) has the molecular formula C85H76FN5O20S7 and a molecular weight of 1731.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID167595519
Molecular FormulaC85H76FN5O20S7
Molecular Weight1731.02 g/mol
Exact Mass1729.31
IUPAC Name3-[(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
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C#N)ccc1-n1cccc1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(S(C)(=O)=O)ccc1-c1ccc(F)s1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(S(C)(=O)=O)ccc1-n1cccc1.N#Cc1ccc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C22H18N2O4S.C21H19FO6S3.C21H18N2O4S.C21H21NO6S2/c23-13-15-3-8-20(24-9-1-2-10-24)18(11-15)14-29(27,28)21-12-17(22(25)26)6-7-19(21)16-4-5-16;1-3-13-4-5-14(21(23)24)11-19(13)31(27,28)12-15-10-16(30(2,25)26)6-7-17(15)18-8-9-20(22)29-18;1-2-16-6-7-17(21(24)25)12-20(16)28(26,27)14-18-11-15(13-22)5-8-19(18)23-9-3-4-10-23;1-3-15-6-7-16(21(23)24)13-20(15)30(27,28)14-17-12-18(29(2,25)26)8-9-19(17)22-10-4-5-11-22/h1-3,6-12,16H,4-5,14H2,(H,25,26);4-11H,3,12H2,1-2H3,(H,23,24);3-12H,2,14H2,1H3,(H,24,25);4-13H,3,14H2,1-2H3,(H,23,24)
InChIKeyIZYAFNUPEWVLEB-UHFFFAOYSA-N
XLogP14.79
TPSA416.41 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001731.02
LogP ≤ 514.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C#N)ccc1-n1cccc1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(S(C)(=O)=O)ccc1-c1ccc(F)s1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(S(C)(=O)=O)ccc1-n1cccc1.N#Cc1ccc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 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?
The InChIKey is IZYAFNUPEWVLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S.C21H19FO6S3.C21H18N2O4S.C21H21NO6S2/c23-13-15-3-8-20(24-9-1-2-10-24)18(11-15)14-29(27,28)21-12-17(22(25)26)6-7-19(21)16-4-5-16;1-3-13-4-5-14(21(23)24)11-19(13)31(27,28)12-15-10-16(30(2,25)26)6-7-17(15)18-8-9-20(22)29-18;1-2-16-6-7-17(21(24)25)12-20(16)28(26,27)14-18-11-15(13-22)5-8-19(18)23-9-3-4-10-23;1-3-15-6-7-16(21(23)24)13-20(15)30(27,28)14-17-12-18(29(2,25)26)8-9-19(17)22-10-4-5-11-22/h1-3,6-12,16H,4-5,14H2,(H,25,26);4-11H,3,12H2,1-2H3,(H,23,24);3-12H,2,14H2,1H3,(H,24,25);4-13H,3,14H2,1-2H3,(H,23,24).
What are the key properties of 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?
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 has a molecular weight of 1731.02 g/mol, XLogP of 14.79, 26 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167595519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).