N-(2-aminoethyl)-1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 254837
• Molecular Formular: C12H20N4O4S
• Molecular Mass: 316.3766
• Monoisotopic Mass: 316.12052614
• SMILES: S(=O)(=O)(c1cc(n(c1)C)C(=O)NCCN)N1CCOCC1
• Canonical SMILES: NCCNC(=O)c1cc(cn1C)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H20N4O4S/c1-15-9-10(8-11(15)12(17)14-3-2-13)21(18,19)16-4-6-20-7-5-16/h8-9H,2-7,13H2,1H3,(H,14,17)
• InChIKey: KZBNVXBIDOKTSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-(2-aminoethyl)-1-methyl-4-(morpholine-4-sulfonyl)pyrrole-2-carboxamide
• Synonyms: N-(2-aminoethyl)-1-methyl-4-(morpholin-4-ylsulfonyl)-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD09863397
• PubChem SID: 164310747
• PubChem CID: 28818964

CALCULATED PROPERTIES

• Acid pKa: 14.743054
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.6327124
• LogD (pH = 7.4): -3.438741
• Log P: -1.6909779
• Molar Refractivity: 78.5417 cm^3
• Polarizability: 30.581078 Å^3
• Polar Surface Area: 106.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.585

Product Information

• Purity: 95%