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

• ChemBase ID: 241885
• Molecular Formular: C11H19N3O2S
• Molecular Mass: 257.35246
• Monoisotopic Mass: 257.11979786
• SMILES: S(=O)(=O)(c1cc[nH]c1)NCC1(N)CCCCC1
• Canonical SMILES: NC1(CCCCC1)CNS(=O)(=O)c1c[nH]cc1
• InChI: InChI=1S/C11H19N3O2S/c12-11(5-2-1-3-6-11)9-14-17(15,16)10-4-7-13-8-10/h4,7-8,13-14H,1-3,5-6,9,12H2
• InChIKey: HVSFIKJYEYDJHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12083377
• PubChem SID: 164297795
• PubChem CID: 43598236

CALCULATED PROPERTIES

• Acid pKa: 10.197377
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1932583
• LogD (pH = 7.4): -1.3896784
• Log P: 0.44194248
• Molar Refractivity: 66.725 cm^3
• Polarizability: 27.022242 Å^3
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.325

Product Information

• Purity: 95%