N-[(1-aminocyclohexyl)methyl]-1-methyl-1H-pyrrole-3-sulfonamide

• ChemBase ID: 241629
• Molecular Formular: C12H21N3O2S
• Molecular Mass: 271.37904
• Monoisotopic Mass: 271.13544793
• SMILES: S(=O)(=O)(c1ccn(c1)C)NCC1(N)CCCCC1
• Canonical SMILES: Cn1ccc(c1)S(=O)(=O)NCC1(N)CCCCC1
• InChI: InChI=1S/C12H21N3O2S/c1-15-8-5-11(9-15)18(16,17)14-10-12(13)6-3-2-4-7-12/h5,8-9,14H,2-4,6-7,10,13H2,1H3
• InChIKey: QXGYSCYDLASYHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-aminocyclohexyl)methyl]-1-methyl-1H-pyrrole-3-sulfonamide
• IUPAC Traditional name: N-[(1-aminocyclohexyl)methyl]-1-methylpyrrole-3-sulfonamide
• Synonyms: N-[(1-aminocyclohexyl)methyl]-1-methyl-1H-pyrrole-3-sulfonamide

Database IDs

• MDL Number: MFCD12083376
• PubChem SID: 164297539
• PubChem CID: 43598235

CALCULATED PROPERTIES

• Acid pKa: 10.175842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9694971
• LogD (pH = 7.4): -1.1649804
• Log P: 0.65689164
• Molar Refractivity: 71.6217 cm^3
• Polarizability: 28.77886 Å^3
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.905

Product Information

• Purity: 95%