N-{2-[ethyl(methyl)amino]ethyl}-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-methylbenzamide

• ChemBase ID: 827547
• Molecular Formular: C18H29N3O4S
• Molecular Mass: 383.50556
• Monoisotopic Mass: 383.18787742
• SMILES: S(=O)(=O)(N1[C@H](CO)CCC1)c1cc(C(=O)N(CCN(CC)C)C)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)N(CCN(CC)C)C
• InChI: InChI=1S/C18H29N3O4S/c1-4-19(2)11-12-20(3)18(23)15-7-5-9-17(13-15)26(24,25)21-10-6-8-16(21)14-22/h5,7,9,13,16,22H,4,6,8,10-12,14H2,1-3H3/t16-/m0/s1
• InChIKey: NXBOUNKSJNZMDP-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[ethyl(methyl)amino]ethyl}-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-methylbenzamide
• IUPAC Traditional name: N-{2-[ethyl(methyl)amino]ethyl}-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]-N-methylbenzamide
• Synonyms: N-{2-[ethyl(methyl)amino]ethyl}-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063587
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5748308
• LogD (pH = 7.4): -0.8806347
• Log P: 0.47553614
• Molar Refractivity: 103.1523 cm^3
• Polarizability: 40.13826 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.18
• LOG S: -3.46
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 7