N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)ethane-1-sulfonamide

• ChemBase ID: 862275
• Molecular Formular: C12H17NO3S
• Molecular Mass: 255.33328
• Monoisotopic Mass: 255.09291441
• SMILES: S(=O)(=O)(NCC1Cc2c(OC1)cccc2)CC
• Canonical SMILES: CCS(=O)(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C12H17NO3S/c1-2-17(14,15)13-8-10-7-11-5-3-4-6-12(11)16-9-10/h3-6,10,13H,2,7-9H2,1H3
• InChIKey: IRMXLOAXXJUVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)ethane-1-sulfonamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)ethanesulfonamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.20896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9858827
• LogD (pH = 7.4): 0.9858237
• Log P: 0.9858835
• Molar Refractivity: 66.308 cm^3
• Polarizability: 26.649233 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -2.7
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3