1-(4-methanesulfonyl-2-nitrophenyl)-1,4-diazepane

• ChemBase ID: 12297
• Molecular Formular: C12H17N3O4S
• Molecular Mass: 299.34608
• Monoisotopic Mass: 299.09397704
• SMILES: N1(CCNCCC1)c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCNCCC1)S(=O)(=O)C
• InChI: InChI=1S/C12H17N3O4S/c1-20(18,19)10-3-4-11(12(9-10)15(16)17)14-7-2-5-13-6-8-14/h3-4,9,13H,2,5-8H2,1H3
• InChIKey: IYWJJBSLJUDUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonyl-2-nitrophenyl)-1,4-diazepane
• IUPAC Traditional name: 1-(4-methanesulfonyl-2-nitrophenyl)-1,4-diazepane
• Synonyms: 1-[4-(Methylsulphonyl)-2-nitrophenyl]-1,4-diazepane; 1-[4-(Methylsulfonyl)-2-nitrophenyl]-1,4-diazepane

Database IDs

• CAS Number: 849035-89-8
• MDL Number: MFCD04037963
• PubChem SID: 160975604
• PubChem CID: 2761086

CALCULATED PROPERTIES

• Acid pKa: 19.724731
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.752912
• LogD (pH = 7.4): -1.5116253
• Log P: 0.3856138
• Molar Refractivity: 77.4357 cm^3
• Polarizability: 29.390717 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-137°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false