2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]benzoic acid

C17H17NO4S — CID 776068

IUPAC2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]benzoic acid
SMILESC=CCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO4S/c1-3-12-18(16-7-5-4-6-15(16)17(19)20)23(21,22)14-10-8-13(2)9-11-14/h3-11H,1,12H2,2H3,(H,19,20)
InChIKeyZIULRGTVJLLHDC-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.07
Rot. Bonds6

About 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]benzoic acid

2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]benzoic acid (PubChem CID 776068) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]benzoic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]benzoic acid
PubChem CID776068
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]benzoic acid
SMILESC=CCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO4S/c1-3-12-18(16-7-5-4-6-15(16)17(19)20)23(21,22)14-10-8-13(2)9-11-14/h3-11H,1,12H2,2H3,(H,19,20)
InChIKeyZIULRGTVJLLHDC-UHFFFAOYSA-N
XLogP3.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-Morpholinyl)-5-(1-piperidinylsulfonyl)benzoic acid
CID 2433199
4-(N,4-dimethylphenylsulfonamido)benzoic acid
CID 258011
5-Methyl-2-((phenylsulfonyl)amino)benzoic acid
CID 6102684
Benzoic acid, 2-(((4-methylphenyl)sulfonyl)amino)-
CID 22763
Benzoic acid, 2-((phenylsulfonyl)amino)-
CID 36941
5-(Piperidine-1-sulfonyl)-2-(pyrrolidin-1-yl)benzoic acid
CID 2565885
3-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2315499
3-(Allyl-Phenyl-Sulfamoyl)-Benzoic Acid
CID 2386003
3-[Benzyl(phenyl)sulfamoyl]benzoic acid
CID 2389222
4-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2318939
Benzoic acid, 2-(ethylamino)-5-sulfo-
CID 67063
2-(3,5-Dimethylpiperidino)-5-[(phenylsulfonyl)amino]benzoic acid
CID 2804709

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]benzoic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]benzoic acid (CID 776068) is 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]benzoic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]benzoic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]benzoic acid is C=CCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]benzoic acid?
The InChIKey is ZIULRGTVJLLHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-3-12-18(16-7-5-4-6-15(16)17(19)20)23(21,22)14-10-8-13(2)9-11-14/h3-11H,1,12H2,2H3,(H,19,20).
What are the key properties of 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]benzoic acid?
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]benzoic acid has a molecular weight of 331.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]benzoic acid is sourced from PubChem (CID 776068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).