4-methyl-3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 546950
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S(=O)(=O)(c1cc(C(=O)N2[C@H](C(=O)N3CCOCC3)CCC2)c(cc1)C)N
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cc(ccc1C)S(=O)(=O)N)N1CCOCC1
• InChI: InChI=1S/C17H23N3O5S/c1-12-4-5-13(26(18,23)24)11-14(12)16(21)20-6-2-3-15(20)17(22)19-7-9-25-10-8-19/h4-5,11,15H,2-3,6-10H2,1H3,(H2,18,23,24)/t15-/m0/s1
• InChIKey: LZSKRYMDGZGRAR-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]benzenesulfonamide
• Synonyms: 4-methyl-3-{[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]carbonyl}benzenesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.187861
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09167142
• LogD (pH = 7.4): -0.09229001
• Log P: -0.09166347
• Molar Refractivity: 96.1899 cm^3
• Polarizability: 37.334217 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.13
• LOG S: -2.33
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 3