N-(2-methanesulfonamidoethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 360238
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: S(=O)(=O)(NCCNC(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCNS(=O)(=O)C
• InChI: InChI=1S/C13H18N2O4S/c1-20(17,18)15-7-6-14-13(16)11-8-10-4-2-3-5-12(10)19-9-11/h2-5,11,15H,6-9H2,1H3,(H,14,16)
• InChIKey: RUCZWHNVWKVULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methanesulfonamidoethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-(2-methanesulfonamidoethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-{2-[(methylsulfonyl)amino]ethyl}chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.527347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38768163
• LogD (pH = 7.4): -0.38770995
• Log P: -0.38768125
• Molar Refractivity: 74.2312 cm^3
• Polarizability: 29.748129 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.07
• LOG S: -2.75
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4