3-{[3-(dimethylamino)propyl]sulfamoyl}-N-[(3-methyloxetan-3-yl)methyl]benzamide

• ChemBase ID: 852306
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2(COC2)C)ccc1)NCCCN(C)C
• Canonical SMILES: CN(CCCNS(=O)(=O)c1cccc(c1)C(=O)NCC1(C)COC1)C
• InChI: InChI=1S/C17H27N3O4S/c1-17(12-24-13-17)11-18-16(21)14-6-4-7-15(10-14)25(22,23)19-8-5-9-20(2)3/h4,6-7,10,19H,5,8-9,11-13H2,1-3H3,(H,18,21)
• InChIKey: UYMACRNHKAVJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(dimethylamino)propyl]sulfamoyl}-N-[(3-methyloxetan-3-yl)methyl]benzamide
• IUPAC Traditional name: 3-{[3-(dimethylamino)propyl]sulfamoyl}-N-[(3-methyloxetan-3-yl)methyl]benzamide
• Synonyms: 3-({[3-(dimethylamino)propyl]amino}sulfonyl)-N-[(3-methyloxetan-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.984085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.143372
• LogD (pH = 7.4): -1.7093518
• Log P: -0.19828516
• Molar Refractivity: 98.1538 cm^3
• Polarizability: 38.37477 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.49
• LOG S: -2.31
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8