2-[(2-methanesulfonamidoethyl)amino]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 776192
• Molecular Formular: C9H16N4O3S2
• Molecular Mass: 292.37834
• Monoisotopic Mass: 292.06638239
• SMILES: S(=O)(=O)(NCCNC(C(=O)Nc1nccs1)C)C
• Canonical SMILES: O=C(C(NCCNS(=O)(=O)C)C)Nc1nccs1
• InChI: InChI=1S/C9H16N4O3S2/c1-7(10-3-4-12-18(2,15)16)8(14)13-9-11-5-6-17-9/h5-7,10,12H,3-4H2,1-2H3,(H,11,13,14)
• InChIKey: MROYXNGHVLLOPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methanesulfonamidoethyl)amino]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-[(2-methanesulfonamidoethyl)amino]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-({2-[(methylsulfonyl)amino]ethyl}amino)-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.540804
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.541426
• LogD (pH = 7.4): -1.0619794
• Log P: -0.8518846
• Molar Refractivity: 69.2255 cm^3
• Polarizability: 27.361307 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.22
• LOG S: -2.46
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6