2-(chloromethyl)-N,N-dimethyl-1-propyl-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase ID: 244556
• Molecular Formular: C13H18ClN3O2S
• Molecular Mass: 315.81892
• Monoisotopic Mass: 315.08082551
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CCC)CCl)N(C)C
• Canonical SMILES: CCCn1c(CCl)nc2c1ccc(c2)S(=O)(=O)N(C)C
• InChI: 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
• InChIKey: PRLOTQIWRPSMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-N,N-dimethyl-1-propyl-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC Traditional name: 2-(chloromethyl)-N,N-dimethyl-1-propyl-1,3-benzodiazole-5-sulfonamide
• Synonyms: 2-(chloromethyl)-N,N-dimethyl-1-propyl-1H-benzimidazole-5-sulfonamide

Database IDs

• MDL Number: MFCD06655255
• PubChem SID: 164300466
• PubChem CID: 4961788

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.072863
• LogD (pH = 7.4): 2.0762584
• Log P: 2.0763018
• Molar Refractivity: 80.283 cm^3
• Polarizability: 32.720863 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.458

Product Information

• Purity: 95%