3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide

C23H20ClN5O4S — CID 43070364

IUPAC3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide
SMILESCC(C(=O)NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)n1cnc2ccccc21
InChIInChI=1S/C23H20ClN5O4S/c1-15(29-14-25-20-7-2-3-8-21(20)29)22(30)26-27-23(31)16-5-4-6-19(13-16)34(32,33)28-18-11-9-17(24)10-12-18/h2-15,28H,1H3,(H,26,30)(H,27,31)
InChIKeyYKIJKYBIEAPQHV-UHFFFAOYSA-N
MW497.96 g/mol
LogP3.51
Rot. Bonds6

About 3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide

3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide (PubChem CID 43070364) has the molecular formula C23H20ClN5O4S and a molecular weight of 497.96 g/mol. Its IUPAC name is 3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide
PubChem CID43070364
Molecular FormulaC23H20ClN5O4S
Molecular Weight497.96 g/mol
Exact Mass497.09
IUPAC Name3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide
SMILESCC(C(=O)NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)n1cnc2ccccc21
InChIInChI=1S/C23H20ClN5O4S/c1-15(29-14-25-20-7-2-3-8-21(20)29)22(30)26-27-23(31)16-5-4-6-19(13-16)34(32,33)28-18-11-9-17(24)10-12-18/h2-15,28H,1H3,(H,26,30)(H,27,31)
InChIKeyYKIJKYBIEAPQHV-UHFFFAOYSA-N
XLogP3.51
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide 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-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-benzylbenzenesulfonamide
CID 46429587
2-(benzimidazol-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]propanamide
CID 43070770
N-(4-chlorophenyl)-3-[[(2-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24642847
N-(4-chlorophenyl)-3-[[(3-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24642831
3-[(1,3-benzothiazole-6-carbonylamino)carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide
CID 24642868
3-[(4-chlorophenyl)sulfamoyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9299728
N'-[2-(benzimidazol-1-yl)propanoyl]-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 46429428
2-(benzimidazol-1-yl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]propanamide
CID 42959453
N'-[2-(benzimidazol-1-yl)propanoyl]-4-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide
CID 43070412
N-(4-chlorophenyl)-3-[(cyclopropanecarbonylamino)carbamoyl]benzenesulfonamide
CID 24642864
N-(4-chlorophenyl)-3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]benzenesulfonamide
CID 25488156
3-[(4-chlorophenyl)sulfamoyl]-N-ethylbenzamide
CID 26637971

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide?
The IUPAC name of 3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide (CID 43070364) is 3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide.
What is the SMILES notation for 3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide?
The canonical SMILES for 3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide is CC(C(=O)NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)n1cnc2ccccc21.
What is the InChIKey of 3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide?
The InChIKey is YKIJKYBIEAPQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O4S/c1-15(29-14-25-20-7-2-3-8-21(20)29)22(30)26-27-23(31)16-5-4-6-19(13-16)34(32,33)28-18-11-9-17(24)10-12-18/h2-15,28H,1H3,(H,26,30)(H,27,31).
What are the key properties of 3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide?
3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide has a molecular weight of 497.96 g/mol, XLogP of 3.51, 6 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-(4-chlorophenyl)benzenesulfonamide is sourced from PubChem (CID 43070364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).