4-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 765606
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCN(c3ncccn3)CCC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H19N5O3S/c17-25(23,24)14-5-3-13(4-6-14)15(22)20-9-2-10-21(12-11-20)16-18-7-1-8-19-16/h1,3-8H,2,9-12H2,(H2,17,23,24)
• InChIKey: QCDNIBBOXVOUCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
• Synonyms: 4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.02
• LOG S: -3.16
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 0.4285473
• LogD (pH = 7.4): 0.42961794
• Log P: 0.4307442
• Molar Refractivity: 95.112 cm^3
• Polarizability: 35.926613 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.94363
• H Acceptors: 6
• H Donor: 1