N-(2-amino-2-phenylethyl)-1-methyl-1H-pyrrole-3-sulfonamide

• ChemBase ID: 241957
• Molecular Formular: C13H17N3O2S
• Molecular Mass: 279.35798
• Monoisotopic Mass: 279.1041478
• SMILES: S(=O)(=O)(c1ccn(c1)C)NCC(c1ccccc1)N
• Canonical SMILES: Cn1ccc(c1)S(=O)(=O)NCC(c1ccccc1)N
• InChI: InChI=1S/C13H17N3O2S/c1-16-8-7-12(10-16)19(17,18)15-9-13(14)11-5-3-2-4-6-11/h2-8,10,13,15H,9,14H2,1H3
• InChIKey: GMEJGKRCUKOSJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12689218
• PubChem SID: 164297867
• PubChem CID: 43605633

CALCULATED PROPERTIES

• Acid pKa: 10.065774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7152004
• LogD (pH = 7.4): -0.22289208
• Log P: 0.88492364
• Molar Refractivity: 75.0007 cm^3
• Polarizability: 29.878754 Å^3
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.373

Product Information

• Purity: 95%