2-(chloromethyl)-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

C13H18ClN3O2S — CID 4961788

IUPAC2-(chloromethyl)-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CCl)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C13H18ClN3O2S/c1-4-7-17-12-6-5-10(20(18,19)16(2)3)8-11(12)15-13(17)9-14/h5-6,8H,4,7,9H2,1-3H3
InChIKeyPRLOTQIWRPSMBV-UHFFFAOYSA-N
MW315.83 g/mol
LogP2.44
Rot. Bonds5

About 2-(chloromethyl)-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

2-(chloromethyl)-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (PubChem CID 4961788) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 2-(chloromethyl)-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-(chloromethyl)-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
PubChem CID4961788
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name2-(chloromethyl)-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CCl)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C13H18ClN3O2S/c1-4-7-17-12-6-5-10(20(18,19)16(2)3)8-11(12)15-13(17)9-14/h5-6,8H,4,7,9H2,1-3H3
InChIKeyPRLOTQIWRPSMBV-UHFFFAOYSA-N
XLogP2.44
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-(chloromethyl)-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (CID 4961788) is 2-(chloromethyl)-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-(chloromethyl)-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-(chloromethyl)-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is CCCn1c(CCl)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 2-(chloromethyl)-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is PRLOTQIWRPSMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-4-7-17-12-6-5-10(20(18,19)16(2)3)8-11(12)15-13(17)9-14/h5-6,8H,4,7,9H2,1-3H3.
What are the key properties of 2-(chloromethyl)-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
2-(chloromethyl)-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 315.83 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 4961788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).