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

C88H77F4N3O20S7 — CID 167662499

IUPAC3-[(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
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C#N)ccc1-c1ccccn1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccccn1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(S(C)(=O)=O)ccc1-c1cccc(F)c1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(S(C)(=O)=O)ccc1-c1cccs1
InChIInChI=1S/C23H21FO6S2.C22H18F3NO4S.C22H18N2O4S.C21H20O6S3/c1-3-15-7-8-17(23(25)26)13-22(15)32(29,30)14-18-12-20(31(2,27)28)9-10-21(18)16-5-4-6-19(24)11-16;1-2-14-6-7-15(21(27)28)12-20(14)31(29,30)13-16-11-17(22(23,24)25)8-9-18(16)19-5-3-4-10-26-19;1-2-16-7-8-17(22(25)26)12-21(16)29(27,28)14-18-11-15(13-23)6-9-19(18)20-5-3-4-10-24-20;1-3-14-6-7-15(21(22)23)12-20(14)30(26,27)13-16-11-17(29(2,24)25)8-9-18(16)19-5-4-10-28-19/h4-13H,3,14H2,1-2H3,(H,25,26);3-12H,2,13H2,1H3,(H,27,28);3-12H,2,14H2,1H3,(H,25,26);4-12H,3,13H2,1-2H3,(H,22,23)
InChIKeySDMHNYPOEPEVBQ-UHFFFAOYSA-N
MW1797.05 g/mol
LogP17.04
Rot. Bonds26

About 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

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 (PubChem CID 167662499) has the molecular formula C88H77F4N3O20S7 and a molecular weight of 1797.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID167662499
Molecular FormulaC88H77F4N3O20S7
Molecular Weight1797.05 g/mol
Exact Mass1795.31
IUPAC Name3-[(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
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C#N)ccc1-c1ccccn1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccccn1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(S(C)(=O)=O)ccc1-c1cccc(F)c1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(S(C)(=O)=O)ccc1-c1cccs1
InChIInChI=1S/C23H21FO6S2.C22H18F3NO4S.C22H18N2O4S.C21H20O6S3/c1-3-15-7-8-17(23(25)26)13-22(15)32(29,30)14-18-12-20(31(2,27)28)9-10-21(18)16-5-4-6-19(24)11-16;1-2-14-6-7-15(21(27)28)12-20(14)31(29,30)13-16-11-17(22(23,24)25)8-9-18(16)19-5-3-4-10-26-19;1-2-16-7-8-17(22(25)26)12-21(16)29(27,28)14-18-11-15(13-23)6-9-19(18)20-5-3-4-10-24-20;1-3-14-6-7-15(21(22)23)12-20(14)30(26,27)13-16-11-17(29(2,24)25)8-9-18(16)19-5-4-10-28-19/h4-13H,3,14H2,1-2H3,(H,25,26);3-12H,2,13H2,1H3,(H,27,28);3-12H,2,14H2,1H3,(H,25,26);4-12H,3,13H2,1-2H3,(H,22,23)
InChIKeySDMHNYPOEPEVBQ-UHFFFAOYSA-N
XLogP17.04
TPSA403.61 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001797.05
LogP ≤ 517.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 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 with MolForge

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Related Compounds

4-[4-[3-(2-Cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]-2-pyridinyl]benzoic acid
CID 156381794
4-Ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167534644
3-[[5-Cyano-2-(3-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167538185
4-Ethyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167548242
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-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167613315
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-[[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-(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-[[5-Cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-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
CID 167576010

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C#N)ccc1-c1ccccn1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccccn1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(S(C)(=O)=O)ccc1-c1cccc(F)c1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(S(C)(=O)=O)ccc1-c1cccs1.
What is the InChIKey of 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?
The InChIKey is SDMHNYPOEPEVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO6S2.C22H18F3NO4S.C22H18N2O4S.C21H20O6S3/c1-3-15-7-8-17(23(25)26)13-22(15)32(29,30)14-18-12-20(31(2,27)28)9-10-21(18)16-5-4-6-19(24)11-16;1-2-14-6-7-15(21(27)28)12-20(14)31(29,30)13-16-11-17(22(23,24)25)8-9-18(16)19-5-3-4-10-26-19;1-2-16-7-8-17(22(25)26)12-21(16)29(27,28)14-18-11-15(13-23)6-9-19(18)20-5-3-4-10-24-20;1-3-14-6-7-15(21(22)23)12-20(14)30(26,27)13-16-11-17(29(2,24)25)8-9-18(16)19-5-4-10-28-19/h4-13H,3,14H2,1-2H3,(H,25,26);3-12H,2,13H2,1H3,(H,27,28);3-12H,2,14H2,1H3,(H,25,26);4-12H,3,13H2,1-2H3,(H,22,23).
What are the key properties of 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?
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 has a molecular weight of 1797.05 g/mol, XLogP of 17.04, 26 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167662499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).