6-(morpholine-4-sulfonyl)-2,3-dihydro-1H-inden-1-amine

• ChemBase ID: 62892
• Molecular Formular: C13H18N2O3S
• Molecular Mass: 282.35862
• Monoisotopic Mass: 282.10381345
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2c(cc1)CCC2N
• Canonical SMILES: NC1CCc2c1cc(cc2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C13H18N2O3S/c14-13-4-2-10-1-3-11(9-12(10)13)19(16,17)15-5-7-18-8-6-15/h1,3,9,13H,2,4-8,14H2
• InChIKey: RXBBXEVXPIYHLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(morpholine-4-sulfonyl)-2,3-dihydro-1H-inden-1-amine
• IUPAC Traditional name: 6-(morpholine-4-sulfonyl)-2,3-dihydro-1H-inden-1-amine
• Synonyms: 6-(Morpholine-4-sulfonyl)-indan-1-ylamine

Database IDs

• MDL Number: MFCD21606151
• PubChem SID: 162028631
• PubChem CID: 66509237

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4586983
• LogD (pH = 7.4): -1.2460339
• Log P: 0.47812095
• Molar Refractivity: 73.138 cm^3
• Polarizability: 29.193045 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false