(4-benzoylphenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate

C29H23NO5S — CID 3263241

IUPAC(4-benzoylphenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C29H23NO5S/c1-2-20-30(25-13-7-4-8-14-25)36(33,34)27-15-9-12-24(21-27)29(32)35-26-18-16-23(17-19-26)28(31)22-10-5-3-6-11-22/h2-19,21H,1,20H2
InChIKeyNNSMTQLAJQQWPO-UHFFFAOYSA-N
MW497.57 g/mol
LogP5.52
Rot. Bonds9

About (4-benzoylphenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate

(4-benzoylphenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate (PubChem CID 3263241) has the molecular formula C29H23NO5S and a molecular weight of 497.57 g/mol. Its IUPAC name is (4-benzoylphenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(4-benzoylphenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
PubChem CID3263241
Molecular FormulaC29H23NO5S
Molecular Weight497.57 g/mol
Exact Mass497.13
IUPAC Name(4-benzoylphenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C29H23NO5S/c1-2-20-30(25-13-7-4-8-14-25)36(33,34)27-15-9-12-24(21-27)29(32)35-26-18-16-23(17-19-26)28(31)22-10-5-3-6-11-22/h2-19,21H,1,20H2
InChIKeyNNSMTQLAJQQWPO-UHFFFAOYSA-N
XLogP5.52
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2667184
[2-(4-chlorophenyl)-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595941
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595869
(4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2409931
N-(4-ethoxyphenyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 4799866
(2-oxo-2-thiophen-2-ylethyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2596034
N-benzhydryl-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 3357015
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595774
N-(2-phenylethyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 16547658
N-pentan-3-yl-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 2623054
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609446
N-(2-methoxyphenyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 2082409

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The IUPAC name of (4-benzoylphenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate (CID 3263241) is (4-benzoylphenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate.
What is the SMILES notation for (4-benzoylphenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The canonical SMILES for (4-benzoylphenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate is C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)c1.
What is the InChIKey of (4-benzoylphenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The InChIKey is NNSMTQLAJQQWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO5S/c1-2-20-30(25-13-7-4-8-14-25)36(33,34)27-15-9-12-24(21-27)29(32)35-26-18-16-23(17-19-26)28(31)22-10-5-3-6-11-22/h2-19,21H,1,20H2.
What are the key properties of (4-benzoylphenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
(4-benzoylphenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate has a molecular weight of 497.57 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate is sourced from PubChem (CID 3263241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).