5-amino-N,N,2-trimethylbenzene-1-sulfonamide

• ChemBase ID: 18040
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1cc(N)ccc1C)C
• InChI: InChI=1S/C9H14N2O2S/c1-7-4-5-8(10)6-9(7)14(12,13)11(2)3/h4-6H,10H2,1-3H3
• InChIKey: SNBPDMLVDOVULQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N,N,2-trimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N,N,2-trimethylbenzenesulfonamide
• Synonyms: 5-Amino-2,N,N-trimethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02704401
• PubChem SID: 160981347
• PubChem CID: 235529

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7098592
• LogD (pH = 7.4): 0.7111082
• Log P: 0.7111242
• Molar Refractivity: 57.7509 cm^3
• Polarizability: 22.204824 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.109

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%