N,N-dimethyl-2,3-dihydro-1H-indole-5-sulfonamide

• ChemBase ID: 10221
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: c1(ccc2c(c1)CCN2)S(=O)(=O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc2c(c1)CCN2)C
• InChI: InChI=1S/C10H14N2O2S/c1-12(2)15(13,14)9-3-4-10-8(7-9)5-6-11-10/h3-4,7,11H,5-6H2,1-2H3
• InChIKey: RTBHIQIVIFMZDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2,3-dihydro-1H-indole-5-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-2,3-dihydro-1H-indole-5-sulfonamide
• Synonyms: N,N-Dimethylindoline-5-sulfonamide; 2,3-Dihydro-N,N-dimethyl-5-(1H)-indolesulfonamide; 5-(N,N-Dimethylsulphamoyl)indoline; 2,3-Dihydro-N,N-dimethyl-1H-indole-5-sulphonamide; 2,3-Dihydro-5-(N,N-dimethylsulphamoyl)-1H-indole; N,N-Dimethylindoline-5-sulphonamide; N,N-dimethylindoline-5-sulfonamide; N,N-二甲基吲哚啉-5-磺酰胺

Database IDs

• CAS Number: 99169-99-0
• MDL Number: MFCD00214476
• PubChem SID: 160973528
• PubChem CID: 2736127

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5383974
• LogD (pH = 7.4): 0.53928405
• Log P: 0.5392954
• Molar Refractivity: 61.5127 cm^3
• Polarizability: 23.316648 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-111°C; 109-111°C; 111 - 113°C
• Hydrophobicity(logP): 1.511

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%