2-amino-N-(cyclopropylmethyl)-4-[(cyclopropylmethyl)amino]benzene-1-sulfonamide

• ChemBase ID: 281665
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: S(=O)(=O)(c1c(cc(NCC2CC2)cc1)N)NCC1CC1
• Canonical SMILES: Nc1cc(NCC2CC2)ccc1S(=O)(=O)NCC1CC1
• InChI: InChI=1S/C14H21N3O2S/c15-13-7-12(16-8-10-1-2-10)5-6-14(13)20(18,19)17-9-11-3-4-11/h5-7,10-11,16-17H,1-4,8-9,15H2
• InChIKey: MXYNNZWPLBTUQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(cyclopropylmethyl)-4-[(cyclopropylmethyl)amino]benzene-1-sulfonamide
• IUPAC Traditional name: 2-amino-N-(cyclopropylmethyl)-4-[(cyclopropylmethyl)amino]benzenesulfonamide
• Synonyms: 2-amino-N-(cyclopropylmethyl)-4-[(cyclopropylmethyl)amino]benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD14705885
• PubChem SID: 180667196
• PubChem CID: 47003430

CALCULATED PROPERTIES

• Acid pKa: 11.264288
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0037221
• LogD (pH = 7.4): 1.0078532
• Log P: 1.0079594
• Molar Refractivity: 81.8908 cm^3
• Polarizability: 31.170805 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.362

Product Information

• Purity: 95%