3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid

C22H19NO5S — CID 167672447

IUPAC3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C#N)ccc1C1=CC=C(C)C1
InChIInChI=1S/C22H19NO5S/c1-14-3-5-16(9-14)19-7-4-15(12-23)10-18(19)13-29(26,27)21-11-17(22(24)25)6-8-20(21)28-2/h3-8,10-11H,9,13H2,1-2H3,(H,24,25)
InChIKeyUWEJSRUSRVSXLJ-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.97
Rot. Bonds6

About 3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid

3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid (PubChem CID 167672447) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is 3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid
PubChem CID167672447
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C#N)ccc1C1=CC=C(C)C1
InChIInChI=1S/C22H19NO5S/c1-14-3-5-16(9-14)19-7-4-15(12-23)10-18(19)13-29(26,27)21-11-17(22(24)25)6-8-20(21)28-2/h3-8,10-11H,9,13H2,1-2H3,(H,24,25)
InChIKeyUWEJSRUSRVSXLJ-UHFFFAOYSA-N
XLogP3.97
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid with MolForge

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Related Compounds

3-[(5-cyano-2-cyclopenta-1,3-dien-1-ylphenyl)methylsulfonyl]-4-methoxybenzoic acid;3-[[2-cyclopenta-1,3-dien-1-yl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;3-[[2-(3-fluorophenyl)-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-methoxy-3-[[2-phenyl-5-(2H-tetrazol-5-yl)phenyl]methylsulfonyl]benzoic acid
CID 167579507
3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid
CID 43140684
3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid
CID 43323257
4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82858201
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;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167607098
4-methoxy-3-pentylsulfonylbenzoic acid
CID 43323245
4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
CID 103034367
3-[3-(ethylamino)-3-oxopropyl]sulfonyl-4-methoxybenzoic acid
CID 62326438
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid
CID 61485281
3-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide
CID 46591114

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid (CID 167672447) is 3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C#N)ccc1C1=CC=C(C)C1.
What is the InChIKey of 3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid?
The InChIKey is UWEJSRUSRVSXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-14-3-5-16(9-14)19-7-4-15(12-23)10-18(19)13-29(26,27)21-11-17(22(24)25)6-8-20(21)28-2/h3-8,10-11H,9,13H2,1-2H3,(H,24,25).
What are the key properties of 3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid?
3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid has a molecular weight of 409.46 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-2-(4-methylcyclopenta-1,3-dien-1-yl)phenyl]methylsulfonyl]-4-methoxybenzoic acid is sourced from PubChem (CID 167672447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).