3-(benzylsulfamoyl)-N-(3-imidazol-1-ylpropyl)benzamide

C20H22N4O3S — CID 4879342

IUPAC3-(benzylsulfamoyl)-N-(3-imidazol-1-ylpropyl)benzamide
SMILESO=C(NCCCn1ccnc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C20H22N4O3S/c25-20(22-10-5-12-24-13-11-21-16-24)18-8-4-9-19(14-18)28(26,27)23-15-17-6-2-1-3-7-17/h1-4,6-9,11,13-14,16,23H,5,10,12,15H2,(H,22,25)
InChIKeyZGYCCDRZBJFUOD-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.18
Rot. Bonds9

About 3-(benzylsulfamoyl)-N-(3-imidazol-1-ylpropyl)benzamide

3-(benzylsulfamoyl)-N-(3-imidazol-1-ylpropyl)benzamide (PubChem CID 4879342) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-(benzylsulfamoyl)-N-(3-imidazol-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-(benzylsulfamoyl)-N-(3-imidazol-1-ylpropyl)benzamide
PubChem CID4879342
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name3-(benzylsulfamoyl)-N-(3-imidazol-1-ylpropyl)benzamide
SMILESO=C(NCCCn1ccnc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C20H22N4O3S/c25-20(22-10-5-12-24-13-11-21-16-24)18-8-4-9-19(14-18)28(26,27)23-15-17-6-2-1-3-7-17/h1-4,6-9,11,13-14,16,23H,5,10,12,15H2,(H,22,25)
InChIKeyZGYCCDRZBJFUOD-UHFFFAOYSA-N
XLogP2.18
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfamoyl)-N-(3-imidazol-1-ylpropyl)benzamide?
The IUPAC name of 3-(benzylsulfamoyl)-N-(3-imidazol-1-ylpropyl)benzamide (CID 4879342) is 3-(benzylsulfamoyl)-N-(3-imidazol-1-ylpropyl)benzamide.
What is the SMILES notation for 3-(benzylsulfamoyl)-N-(3-imidazol-1-ylpropyl)benzamide?
The canonical SMILES for 3-(benzylsulfamoyl)-N-(3-imidazol-1-ylpropyl)benzamide is O=C(NCCCn1ccnc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of 3-(benzylsulfamoyl)-N-(3-imidazol-1-ylpropyl)benzamide?
The InChIKey is ZGYCCDRZBJFUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c25-20(22-10-5-12-24-13-11-21-16-24)18-8-4-9-19(14-18)28(26,27)23-15-17-6-2-1-3-7-17/h1-4,6-9,11,13-14,16,23H,5,10,12,15H2,(H,22,25).
What are the key properties of 3-(benzylsulfamoyl)-N-(3-imidazol-1-ylpropyl)benzamide?
3-(benzylsulfamoyl)-N-(3-imidazol-1-ylpropyl)benzamide has a molecular weight of 398.49 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfamoyl)-N-(3-imidazol-1-ylpropyl)benzamide is sourced from PubChem (CID 4879342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).