4-[[(E)-2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]benzoic acid

C25H22N2O7S — CID 6355326

IUPAC4-[[(E)-2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]benzoic acid
SMILESCC(=O)N/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H22N2O7S/c1-16-3-13-22(14-4-16)35(32,33)34-21-11-5-18(6-12-21)15-23(26-17(2)28)24(29)27-20-9-7-19(8-10-20)25(30)31/h3-15H,1-2H3,(H,26,28)(H,27,29)(H,30,31)/b23-15+
InChIKeyCAFFQDYTCQFCNW-HZHRSRAPSA-N
MW494.53 g/mol
LogP3.58
Rot. Bonds8

About 4-[[(E)-2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]benzoic acid

4-[[(E)-2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 6355326) has the molecular formula C25H22N2O7S and a molecular weight of 494.53 g/mol. Its IUPAC name is 4-[[(E)-2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]benzoic acid
PubChem CID6355326
Molecular FormulaC25H22N2O7S
Molecular Weight494.53 g/mol
Exact Mass494.11
IUPAC Name4-[[(E)-2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]benzoic acid
SMILESCC(=O)N/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H22N2O7S/c1-16-3-13-22(14-4-16)35(32,33)34-21-11-5-18(6-12-21)15-23(26-17(2)28)24(29)27-20-9-7-19(8-10-20)25(30)31/h3-15H,1-2H3,(H,26,28)(H,27,29)(H,30,31)/b23-15+
InChIKeyCAFFQDYTCQFCNW-HZHRSRAPSA-N
XLogP3.58
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Bentiromide
CID 6957673
4-((2-(Benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)benzoic acid
CID 2329
Toluene-4-sulfonic acid 4-((E)-2-benzoylamino-2-phenylcarbamoyl-vinyl)-phenyl ester
CID 6385568
(E)-3-[4-(3-methylbut-2-enyl)-3-[3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoylamino]phenyl]prop-2-enoic acid
CID 135304566
4-({3-[(4-Acetylanilino)sulfonyl]-4-methylbenzoyl}amino)benzoic acid
CID 1144137
N-(3-hydroxyphenyl)-4-[methyl(phenylsulfonyl)amino]benzamide
CID 1310433
methyl 4-({N-benzyl-N-[(4-methylphenyl)sulfonyl]glycyl}amino)benzoate
CID 1315321
4-{[(3-hydroxyphenyl)amino]sulfonyl}-N-phenylbenzamide
CID 2221592
(E)-2-benzamido-3-(4-(tosyloxy)phenyl)acrylic acid
CID 5730039
3-[(2E)-3-{4-[(4-Methylbenzenesulfonyl)oxy]phenyl}-2-(phenylformamido)prop-2-enamido]propanoic acid
CID 5766796
4-({(2E)-3-(4-{[(4-methylphenyl)sulfonyl]oxy}phenyl)-2-[(phenylcarbonyl)amino]prop-2-enoyl}amino)butanoic acid
CID 5766797
4-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 45339588

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]benzoic acid (CID 6355326) is 4-[[(E)-2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]benzoic acid is CC(=O)N/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is CAFFQDYTCQFCNW-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H22N2O7S/c1-16-3-13-22(14-4-16)35(32,33)34-21-11-5-18(6-12-21)15-23(26-17(2)28)24(29)27-20-9-7-19(8-10-20)25(30)31/h3-15H,1-2H3,(H,26,28)(H,27,29)(H,30,31)/b23-15+.
What are the key properties of 4-[[(E)-2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]benzoic acid?
4-[[(E)-2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 494.53 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 6355326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).