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

• ChemBase ID: 265244
• Molecular Formular: C14H19N3O4S
• Molecular Mass: 325.38336
• Monoisotopic Mass: 325.1096271
• SMILES: S(=O)(=O)(c1c([N+](=O)[O-])cc(NCC2CC2)cc1)NCC1CC1
• Canonical SMILES: [O-][N+](=O)c1cc(NCC2CC2)ccc1S(=O)(=O)NCC1CC1
• InChI: InChI=1S/C14H19N3O4S/c18-17(19)13-7-12(15-8-10-1-2-10)5-6-14(13)22(20,21)16-9-11-3-4-11/h5-7,10-11,15-16H,1-4,8-9H2
• InChIKey: LZDOFPCPLHYCHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705712
• PubChem SID: 164321154
• PubChem CID: 47002359

CALCULATED PROPERTIES

• Acid pKa: 9.289185
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7766027
• LogD (pH = 7.4): 1.7719362
• Log P: 1.7768695
• Molar Refractivity: 84.5151 cm^3
• Polarizability: 31.966547 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.904

Product Information

• Purity: 95%