5-(morpholine-4-sulfonyl)-2-(pyrrolidin-1-yl)aniline

• ChemBase ID: 229601
• Molecular Formular: C14H21N3O3S
• Molecular Mass: 311.39984
• Monoisotopic Mass: 311.13036255
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(N2CCCC2)cc1)N
• Canonical SMILES: Nc1cc(ccc1N1CCCC1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C14H21N3O3S/c15-13-11-12(3-4-14(13)16-5-1-2-6-16)21(18,19)17-7-9-20-10-8-17/h3-4,11H,1-2,5-10,15H2
• InChIKey: AVXOENYLRRSKPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholine-4-sulfonyl)-2-(pyrrolidin-1-yl)aniline
• IUPAC Traditional name: 5-(morpholine-4-sulfonyl)-2-(pyrrolidin-1-yl)aniline
• Synonyms: 5-(Morpholine-4-sulfonyl)-2-pyrrolidin-1-yl-phenylamine

Database IDs

• MDL Number: MFCD02720435
• PubChem SID: 164285511
• PubChem CID: 3781577

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.49266684
• LogD (pH = 7.4): 0.4930389
• Log P: 0.49304363
• Molar Refractivity: 83.7538 cm^3
• Polarizability: 31.887617 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.446

Product Information

• Purity: 95%