5-(piperidine-1-sulfonyl)-2,3-dihydro-1H-indole

• ChemBase ID: 31622
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc2c(NCC2)cc1
• Canonical SMILES: O=S(=O)(c1ccc2c(c1)CCN2)N1CCCCC1
• InChI: InChI=1S/C13H18N2O2S/c16-18(17,15-8-2-1-3-9-15)12-4-5-13-11(10-12)6-7-14-13/h4-5,10,14H,1-3,6-9H2
• InChIKey: SKYMJLWQEUNATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidine-1-sulfonyl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-(piperidine-1-sulfonyl)-2,3-dihydro-1H-indole
• Synonyms: 5-(Piperidine-1-sulfonyl)-2,3-dihydro-1H-indole; 5-(piperidin-1-ylsulfonyl)indoline

Database IDs

• CAS Number: 874593-99-4
• MDL Number: MFCD07687988
• PubChem SID: 160994929
• PubChem CID: 7064084

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3887756
• LogD (pH = 7.4): 1.3896503
• Log P: 1.3896614
• Molar Refractivity: 73.6547 cm^3
• Polarizability: 28.10357 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.704

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%