3-[[2-(3-cyanophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

C70H56F3N7O12S3 — CID 167633767

IUPAC3-[[2-(3-cyanophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(-n2cnnn2)ccc1-c1cccc(C#N)c1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C#N)ccc1-c1cccnc1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2-c2ccccc2)c1
InChIInChI=1S/C24H19F3O4S.C24H19N5O4S.C22H18N2O4S/c25-24(26,27)19-9-11-20(15-4-2-1-3-5-15)18(12-19)14-32(30,31)22-13-17(23(28)29)8-10-21(22)16-6-7-16;1-2-17-6-7-19(24(30)31)12-23(17)34(32,33)14-20-11-21(29-15-26-27-28-29)8-9-22(20)18-5-3-4-16(10-18)13-25;1-2-16-6-7-17(22(25)26)11-21(16)29(27,28)14-19-10-15(12-23)5-8-20(19)18-4-3-9-24-13-18/h1-5,8-13,16H,6-7,14H2,(H,28,29);3-12,15H,2,14H2,1H3,(H,30,31);3-11,13H,2,14H2,1H3,(H,25,26)
InChIKeyOEGFHBPUXQBLBS-UHFFFAOYSA-N
MW1340.45 g/mol
LogP13.21
Rot. Bonds19

About 3-[[2-(3-cyanophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid

3-[[2-(3-cyanophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167633767) has the molecular formula C70H56F3N7O12S3 and a molecular weight of 1340.45 g/mol. Its IUPAC name is 3-[[2-(3-cyanophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(3-cyanophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167633767
Molecular FormulaC70H56F3N7O12S3
Molecular Weight1340.45 g/mol
Exact Mass1339.31
IUPAC Name3-[[2-(3-cyanophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(-n2cnnn2)ccc1-c1cccc(C#N)c1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C#N)ccc1-c1cccnc1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2-c2ccccc2)c1
InChIInChI=1S/C24H19F3O4S.C24H19N5O4S.C22H18N2O4S/c25-24(26,27)19-9-11-20(15-4-2-1-3-5-15)18(12-19)14-32(30,31)22-13-17(23(28)29)8-10-21(22)16-6-7-16;1-2-17-6-7-19(24(30)31)12-23(17)34(32,33)14-20-11-21(29-15-26-27-28-29)8-9-22(20)18-5-3-4-16(10-18)13-25;1-2-16-6-7-17(22(25)26)11-21(16)29(27,28)14-19-10-15(12-23)5-8-20(19)18-4-3-9-24-13-18/h1-5,8-13,16H,6-7,14H2,(H,28,29);3-12,15H,2,14H2,1H3,(H,30,31);3-11,13H,2,14H2,1H3,(H,25,26)
InChIKeyOEGFHBPUXQBLBS-UHFFFAOYSA-N
XLogP13.21
TPSA318.39 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.45
LogP ≤ 513.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 3-[[2-(3-cyanophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(trifluoromethyl)phenyl]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

Related Compounds

4-Cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
CID 167600305
4-Cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
CID 167653190
4-Cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid
CID 167654459
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
3-[[5-cyano-4-fluoro-2-(3H-pyrrol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid
CID 167622939
4-Cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid
CID 167622943
4-Cyclopropyl-3-[[4-methyl-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
CID 167637055

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-cyanophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 3-[[2-(3-cyanophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 167633767) is 3-[[2-(3-cyanophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[[2-(3-cyanophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 3-[[2-(3-cyanophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(-n2cnnn2)ccc1-c1cccc(C#N)c1.CCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C#N)ccc1-c1cccnc1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C(F)(F)F)ccc2-c2ccccc2)c1.
What is the InChIKey of 3-[[2-(3-cyanophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is OEGFHBPUXQBLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3O4S.C24H19N5O4S.C22H18N2O4S/c25-24(26,27)19-9-11-20(15-4-2-1-3-5-15)18(12-19)14-32(30,31)22-13-17(23(28)29)8-10-21(22)16-6-7-16;1-2-17-6-7-19(24(30)31)12-23(17)34(32,33)14-20-11-21(29-15-26-27-28-29)8-9-22(20)18-5-3-4-16(10-18)13-25;1-2-16-6-7-17(22(25)26)11-21(16)29(27,28)14-19-10-15(12-23)5-8-20(19)18-4-3-9-24-13-18/h1-5,8-13,16H,6-7,14H2,(H,28,29);3-12,15H,2,14H2,1H3,(H,30,31);3-11,13H,2,14H2,1H3,(H,25,26).
What are the key properties of 3-[[2-(3-cyanophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
3-[[2-(3-cyanophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 1340.45 g/mol, XLogP of 13.21, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-cyanophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167633767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).