1-butyl-2-methyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazole

• ChemBase ID: 232264
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2nc(n(c2cc1)CCCC)C
• Canonical SMILES: CCCCn1c(C)nc2c1ccc(c2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C16H23N3O3S/c1-3-4-7-19-13(2)17-15-12-14(5-6-16(15)19)23(20,21)18-8-10-22-11-9-18/h5-6,12H,3-4,7-11H2,1-2H3
• InChIKey: SHSGOWFHHKDIGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-2-methyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-butyl-2-methyl-5-(morpholine-4-sulfonyl)-1,3-benzodiazole
• Synonyms: 1-Butyl-2-methyl-5-(morpholine-4-sulfonyl)-1H-benzoimidazole

Database IDs

• MDL Number: MFCD04608507
• PubChem SID: 164288174
• PubChem CID: 2447004

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7031748
• LogD (pH = 7.4): 1.7641853
• Log P: 1.7650262
• Molar Refractivity: 89.2053 cm^3
• Polarizability: 36.30134 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.64

Product Information

• Purity: 95%