2-[(pyridin-2-ylmethyl)amino]ethane-1-sulfonamide; oxalic acid

• ChemBase ID: 55059
• Molecular Formular: C10H15N3O6S
• Molecular Mass: 305.3076
• Monoisotopic Mass: 305.06815622
• SMILES: n1c(CNCCS(=O)(=O)N)cccc1.O=C(O)C(=O)O
• Canonical SMILES: NS(=O)(=O)CCNCc1ccccn1.OC(=O)C(=O)O
• InChI: InChI=1S/C8H13N3O2S.C2H2O4/c9-14(12,13)6-5-10-7-8-3-1-2-4-11-8;3-1(4)2(5)6/h1-4,10H,5-7H2,(H2,9,12,13);(H,3,4)(H,5,6)
• InChIKey: YSISDLNHTZFECH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-2-ylmethyl)amino]ethane-1-sulfonamide; oxalic acid
• IUPAC Traditional name: 2-[(pyridin-2-ylmethyl)amino]ethanesulfonamide; oxalic acid
• Synonyms: 2-[(Pyridin-2-ylmethyl)amino]ethanesulfonamide oxalate

Database IDs

• MDL Number: MFCD18205902
• PubChem SID: 162059822
• PubChem CID: 56773446

CALCULATED PROPERTIES

• Acid pKa: 11.500774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7905931
• LogD (pH = 7.4): -1.3466117
• Log P: -1.1591911
• Molar Refractivity: 52.8486 cm^3
• Polarizability: 21.817892 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false