N-(2-aminoethyl)-1-methyl-1H-pyrrole-3-sulfonamide

• ChemBase ID: 242116
• Molecular Formular: C7H13N3O2S
• Molecular Mass: 203.26202
• Monoisotopic Mass: 203.07284767
• SMILES: S(=O)(=O)(c1ccn(c1)C)NCCN
• Canonical SMILES: NCCNS(=O)(=O)c1ccn(c1)C
• InChI: InChI=1S/C7H13N3O2S/c1-10-5-2-7(6-10)13(11,12)9-4-3-8/h2,5-6,9H,3-4,8H2,1H3
• InChIKey: AZVOZEKJCXQWGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-1-methyl-1H-pyrrole-3-sulfonamide
• IUPAC Traditional name: N-(2-aminoethyl)-1-methylpyrrole-3-sulfonamide
• Synonyms: N-(2-aminoethyl)-1-methyl-1H-pyrrole-3-sulfonamide

Database IDs

• MDL Number: MFCD11633199
• PubChem SID: 164298026
• PubChem CID: 43294384

CALCULATED PROPERTIES

• Acid pKa: 10.099586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6254187
• LogD (pH = 7.4): -2.4066348
• Log P: -0.9759959
• Molar Refractivity: 50.7179 cm^3
• Polarizability: 20.329107 Å^3
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.116

Product Information

• Purity: 95%