1-butyl-2-(chloromethyl)-N,N-diethyl-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase ID: 232590
• Molecular Formular: C16H24ClN3O2S
• Molecular Mass: 357.89866
• Monoisotopic Mass: 357.1277757
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CCCC)CCl)N(CC)CC
• Canonical SMILES: CCCCn1c(CCl)nc2c1ccc(c2)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C16H24ClN3O2S/c1-4-7-10-20-15-9-8-13(11-14(15)18-16(20)12-17)23(21,22)19(5-2)6-3/h8-9,11H,4-7,10,12H2,1-3H3
• InChIKey: NNLFXKNFSRGPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04624829
• PubChem SID: 164288500
• PubChem CID: 3610682

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2310808
• LogD (pH = 7.4): 3.2344434
• Log P: 3.2344863
• Molar Refractivity: 94.3812 cm^3
• Polarizability: 38.233986 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.045

Product Information

• Purity: 95%