4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid

C27H26N2O6S — CID 68505367

IUPAC4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid
SMILESCCN(C(=O)C(Cc1ccc(C(=O)O)cc1)C(=O)NS(=O)(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N2O6S/c1-2-29(23-11-7-4-8-12-23)26(31)24(19-21-13-15-22(16-14-21)27(32)33)25(30)28-36(34,35)18-17-20-9-5-3-6-10-20/h3-18,24H,2,19H2,1H3,(H,28,30)(H,32,33)/b18-17+
InChIKeyBROSTDFXTQHWFW-ISLYRVAYSA-N
MW506.58 g/mol
LogP3.71
Rot. Bonds10

About 4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid

4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid (PubChem CID 68505367) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is 4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid
PubChem CID68505367
Molecular FormulaC27H26N2O6S
Molecular Weight506.58 g/mol
Exact Mass506.15
IUPAC Name4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid
SMILESCCN(C(=O)C(Cc1ccc(C(=O)O)cc1)C(=O)NS(=O)(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N2O6S/c1-2-29(23-11-7-4-8-12-23)26(31)24(19-21-13-15-22(16-14-21)27(32)33)25(30)28-36(34,35)18-17-20-9-5-3-6-10-20/h3-18,24H,2,19H2,1H3,(H,28,30)(H,32,33)/b18-17+
InChIKeyBROSTDFXTQHWFW-ISLYRVAYSA-N
XLogP3.71
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)-2-[(3-phenylphenyl)methyl]propanediamide
CID 68512049
2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68507368
N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide
CID 68509098
N-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68507266
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68511463
N-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 68510437
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68506234
2-[(4-aminophenyl)methyl]-N-ethyl-N-phenyl-N'-propylsulfonylpropanediamide
CID 68507620
2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide
CID 68513135
methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate
CID 68508587
N-(2,3-dichlorophenyl)-N-ethyl-N'-(2-phenylethenylsulfonyl)-2-prop-2-enylpropanediamide
CID 68507910
N-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
CID 68506045

Frequently Asked Questions

What is the IUPAC name of 4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid?
The IUPAC name of 4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid (CID 68505367) is 4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid.
What is the SMILES notation for 4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid?
The canonical SMILES for 4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid is CCN(C(=O)C(Cc1ccc(C(=O)O)cc1)C(=O)NS(=O)(=O)/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid?
The InChIKey is BROSTDFXTQHWFW-ISLYRVAYSA-N. The full InChI is InChI=1S/C27H26N2O6S/c1-2-29(23-11-7-4-8-12-23)26(31)24(19-21-13-15-22(16-14-21)27(32)33)25(30)28-36(34,35)18-17-20-9-5-3-6-10-20/h3-18,24H,2,19H2,1H3,(H,28,30)(H,32,33)/b18-17+.
What are the key properties of 4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid?
4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid has a molecular weight of 506.58 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid is sourced from PubChem (CID 68505367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).