(4-{[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}morpholin-2-yl)methanamine

• ChemBase ID: 528396
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: S(=O)(=O)(n1c(CN2CC(OCC2)CN)ccc1)c1ccccc1
• Canonical SMILES: NCC1OCCN(C1)Cc1cccn1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H21N3O3S/c17-11-15-13-18(9-10-22-15)12-14-5-4-8-19(14)23(20,21)16-6-2-1-3-7-16/h1-8,15H,9-13,17H2
• InChIKey: PBJLILDOXDJHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}morpholin-2-yl)methanamine
• IUPAC Traditional name: (4-{[1-(benzenesulfonyl)pyrrol-2-yl]methyl}morpholin-2-yl)methanamine
• Synonyms: 1-(4-{[1-(phenylsulfonyl)-1H-pyrrol-2-yl]methyl}morpholin-2-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1052933
• LogD (pH = 7.4): -1.1169472
• Log P: 0.88818467
• Molar Refractivity: 88.9518 cm^3
• Polarizability: 35.818806 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.54
• LOG S: -1.1
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 4