5-(pyrrolidine-1-sulfonyl)pyridin-2-amine

• ChemBase ID: 114791
• Molecular Formular: C9H13N3O2S
• Molecular Mass: 227.28342
• Monoisotopic Mass: 227.07284767
• SMILES: S(=O)(=O)(c1cnc(cc1)N)N1CCCC1
• Canonical SMILES: Nc1ccc(cn1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C9H13N3O2S/c10-9-4-3-8(7-11-9)15(13,14)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H2,10,11)
• InChIKey: AIASWLWEDWQPHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidine-1-sulfonyl)pyridin-2-amine
• IUPAC Traditional name: 5-(pyrrolidine-1-sulfonyl)pyridin-2-amine
• Synonyms: 5-(Pyrrolidin-1-ylsulfonyl)pyridin-2-amine

Database IDs

• MDL Number: MFCD06307907
• PubChem SID: 162101072
• PubChem CID: 5268160

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.020355308
• LogD (pH = 7.4): -0.01972274
• Log P: -0.019714667
• Molar Refractivity: 58.4073 cm^3
• Polarizability: 22.532383 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.316

Product Information

• Purity: 95+%