5-(piperazine-1-sulfonyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 249894
• Molecular Formular: C12H15N3O3S
• Molecular Mass: 281.3308
• Monoisotopic Mass: 281.08341236
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C12H15N3O3S/c16-12-8-9-7-10(1-2-11(9)14-12)19(17,18)15-5-3-13-4-6-15/h1-2,7,13H,3-6,8H2,(H,14,16)
• InChIKey: SGGCOSCNYUWLKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperazine-1-sulfonyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-(piperazine-1-sulfonyl)-1,3-dihydroindol-2-one
• Synonyms: 5-(piperazin-1-ylsulfonyl)-1,3-dihydro-2H-indol-2-one

Database IDs

• MDL Number: MFCD07366331
• PubChem SID: 164305804
• PubChem CID: 4962779

CALCULATED PROPERTIES

• Acid pKa: 12.4706135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.07214
• LogD (pH = 7.4): -0.6090896
• Log P: -0.41049528
• Molar Refractivity: 72.2916 cm^3
• Polarizability: 27.965624 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.294

Product Information

• Purity: 95%