1-N-butyl-4-(morpholine-4-sulfonyl)benzene-1,2-diamine

• ChemBase ID: 231027
• Molecular Formular: C14H23N3O3S
• Molecular Mass: 313.41572
• Monoisotopic Mass: 313.14601261
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(cc1)NCCCC)N
• Canonical SMILES: CCCCNc1ccc(cc1N)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C14H23N3O3S/c1-2-3-6-16-14-5-4-12(11-13(14)15)21(18,19)17-7-9-20-10-8-17/h4-5,11,16H,2-3,6-10,15H2,1H3
• InChIKey: YUKZIXZHUBFRQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-butyl-4-(morpholine-4-sulfonyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-butyl-4-(morpholine-4-sulfonyl)benzene-1,2-diamine
• Synonyms: N*1*-Butyl-4-(morpholine-4-sulfonyl)-benzene-1,2-diamine

Database IDs

• MDL Number: MFCD03955532
• PubChem SID: 164286937
• PubChem CID: 3750323

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7717158
• LogD (pH = 7.4): 0.7758268
• Log P: 0.77587944
• Molar Refractivity: 85.8516 cm^3
• Polarizability: 32.606064 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.832

Product Information

• Purity: 95%