3-(morpholine-4-carbonyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzene-1-sulfonamide

• ChemBase ID: 720299
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCOCC2)ccc1)NCCCn1nncc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCCn1nncc1)N1CCOCC1
• InChI: InChI=1S/C16H21N5O4S/c22-16(20-9-11-25-12-10-20)14-3-1-4-15(13-14)26(23,24)18-5-2-7-21-8-6-17-19-21/h1,3-4,6,8,13,18H,2,5,7,9-12H2
• InChIKey: KWSXMFZPIHVQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-carbonyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(morpholine-4-carbonyl)-N-[3-(1,2,3-triazol-1-yl)propyl]benzenesulfonamide
• Synonyms: 3-(morpholin-4-ylcarbonyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.881175
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.20891422
• LogD (pH = 7.4): -0.21015896
• Log P: -0.20889054
• Molar Refractivity: 107.2737 cm^3
• Polarizability: 36.931202 Å^3
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.03
• LOG S: -2.4
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 6