3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate

C27H30N2O5S — CID 4934226

IUPAC3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C27H30N2O5S/c1-29(21-23-11-6-3-7-12-23)35(32,33)25-16-14-24(15-17-25)28-26(30)18-19-27(31)34-20-8-13-22-9-4-2-5-10-22/h2-7,9-12,14-17H,8,13,18-21H2,1H3,(H,28,30)
InChIKeyACRKEXYHJNPSKM-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.40
Rot. Bonds12

About 3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate

3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate (PubChem CID 4934226) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate
PubChem CID4934226
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C27H30N2O5S/c1-29(21-23-11-6-3-7-12-23)35(32,33)25-16-14-24(15-17-25)28-26(30)18-19-27(31)34-20-8-13-22-9-4-2-5-10-22/h2-7,9-12,14-17H,8,13,18-21H2,1H3,(H,28,30)
InChIKeyACRKEXYHJNPSKM-UHFFFAOYSA-N
XLogP4.40
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934609
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277
3-(benzenesulfonyl)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]propanamide
CID 17310164
2-phenylethyl 4-[4-(dipropylsulfamoyl)anilino]-4-oxobutanoate
CID 4946832
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(2-methylpropoxy)propanamide
CID 38963229
3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
CID 17235392
3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4934328
2-(benzenesulfonyl)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]acetamide
CID 3936175
3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
CID 4934286
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(4-chlorophenyl)sulfanylpropanamide
CID 17257534
3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 17199503
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 17192752

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate (CID 4934226) is 3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate is CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCC(=O)OCCCc2ccccc2)cc1.
What is the InChIKey of 3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate?
The InChIKey is ACRKEXYHJNPSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-29(21-23-11-6-3-7-12-23)35(32,33)25-16-14-24(15-17-25)28-26(30)18-19-27(31)34-20-8-13-22-9-4-2-5-10-22/h2-7,9-12,14-17H,8,13,18-21H2,1H3,(H,28,30).
What are the key properties of 3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate?
3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate has a molecular weight of 494.61 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate is sourced from PubChem (CID 4934226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).