4-(2,3-dihydro-1H-indole-1-sulfonyl)aniline

• ChemBase ID: 14329
• Molecular Formular: C14H14N2O2S
• Molecular Mass: 274.33816
• Monoisotopic Mass: 274.0775987
• SMILES: S(=O)(=O)(N1c2c(CC1)cccc2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C14H14N2O2S/c15-12-5-7-13(8-6-12)19(17,18)16-10-9-11-3-1-2-4-14(11)16/h1-8H,9-10,15H2
• InChIKey: XKBHHJLZPOQOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-indole-1-sulfonyl)aniline
• IUPAC Traditional name: 4-(2,3-dihydroindole-1-sulfonyl)aniline
• Synonyms: 4-(2,3-dihydro-1H-indol-1-ylsulfonyl)aniline; 4-(2,3-Dihydro-indole-1-sulfonyl)-phenylamine

Database IDs

• CAS Number: 314284-67-8
• MDL Number: MFCD01814005
• PubChem SID: 160977636
• PubChem CID: 576320

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8953013
• LogD (pH = 7.4): 1.8955466
• Log P: 1.8955498
• Molar Refractivity: 75.7969 cm^3
• Polarizability: 29.277134 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false