1,4-bis(4-methylbenzenesulfonyl)-1,4-diazepan-6-amine

• ChemBase ID: 281328
• Molecular Formular: C19H25N3O4S2
• Molecular Mass: 423.5495
• Monoisotopic Mass: 423.1286483
• SMILES: S(=O)(=O)(N1CC(CN(S(=O)(=O)c2ccc(cc2)C)CC1)N)c1ccc(cc1)C
• Canonical SMILES: NC1CN(CCN(C1)S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H25N3O4S2/c1-15-3-7-18(8-4-15)27(23,24)21-11-12-22(14-17(20)13-21)28(25,26)19-9-5-16(2)6-10-19/h3-10,17H,11-14,20H2,1-2H3
• InChIKey: NEJZOSOGFFNALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(4-methylbenzenesulfonyl)-1,4-diazepan-6-amine
• IUPAC Traditional name: 1,4-bis(4-methylbenzenesulfonyl)-1,4-diazepan-6-amine
• Synonyms: 1,4-bis[(4-methylbenzene)sulfonyl]-1,4-diazepan-6-amine

Database IDs

• MDL Number: MFCD20441615
• PubChem SID: 180666859
• PubChem CID: 24949512

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61416274
• LogD (pH = 7.4): 1.0327822
• Log P: 1.9998336
• Molar Refractivity: 109.783 cm^3
• Polarizability: 44.026085 Å^3
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.573

Product Information

• Purity: 95%