3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-benzylbenzenesulfonamide

C24H23N5O4S — CID 46429587

IUPAC3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-benzylbenzenesulfonamide
SMILESCC(C(=O)NNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)n1cnc2ccccc21
InChIInChI=1S/C24H23N5O4S/c1-17(29-16-25-21-12-5-6-13-22(21)29)23(30)27-28-24(31)19-10-7-11-20(14-19)34(32,33)26-15-18-8-3-2-4-9-18/h2-14,16-17,26H,15H2,1H3,(H,27,30)(H,28,31)
InChIKeyVTAPASCWJDJOFB-UHFFFAOYSA-N
MW477.55 g/mol
LogP2.54
Rot. Bonds7

About 3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-benzylbenzenesulfonamide

3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-benzylbenzenesulfonamide (PubChem CID 46429587) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is 3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-benzylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-benzylbenzenesulfonamide
PubChem CID46429587
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Name3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-benzylbenzenesulfonamide
SMILESCC(C(=O)NNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)n1cnc2ccccc21
InChIInChI=1S/C24H23N5O4S/c1-17(29-16-25-21-12-5-6-13-22(21)29)23(30)27-28-24(31)19-10-7-11-20(14-19)34(32,33)26-15-18-8-3-2-4-9-18/h2-14,16-17,26H,15H2,1H3,(H,27,30)(H,28,31)
InChIKeyVTAPASCWJDJOFB-UHFFFAOYSA-N
XLogP2.54
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide
CID 43070364
N-benzyl-3-[[2-(4-chlorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide
CID 42997955
N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 26587155
N-benzyl-3-(hydrazinecarbonyl)benzenesulfonamide
CID 2442245
N'-[2-(benzimidazol-1-yl)propanoyl]-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 46429428
N'-[2-(benzimidazol-1-yl)propanoyl]-4-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide
CID 43070412
N-[(1-propan-2-ylbenzimidazol-5-yl)methyl]benzenesulfonamide
CID 110785932
N-benzyl-3-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 26247665
3-(benzylsulfamoyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 30186121
3-(benzylsulfamoyl)-N-(1-hydroxybutan-2-yl)benzamide
CID 4227371
3-(benzylsulfamoyl)-N-(1-methylpyrazol-3-yl)benzamide
CID 17424041
N-benzyl-3-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 24502761

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-benzylbenzenesulfonamide?
The IUPAC name of 3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-benzylbenzenesulfonamide (CID 46429587) is 3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-benzylbenzenesulfonamide.
What is the SMILES notation for 3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-benzylbenzenesulfonamide?
The canonical SMILES for 3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-benzylbenzenesulfonamide is CC(C(=O)NNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)n1cnc2ccccc21.
What is the InChIKey of 3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-benzylbenzenesulfonamide?
The InChIKey is VTAPASCWJDJOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-17(29-16-25-21-12-5-6-13-22(21)29)23(30)27-28-24(31)19-10-7-11-20(14-19)34(32,33)26-15-18-8-3-2-4-9-18/h2-14,16-17,26H,15H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-benzylbenzenesulfonamide?
3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-benzylbenzenesulfonamide has a molecular weight of 477.55 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-benzylbenzenesulfonamide is sourced from PubChem (CID 46429587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).