3-amino-4-(4-methyl-1H-pyrazol-1-yl)benzene-1-sulfonamide

• ChemBase ID: 243374
• Molecular Formular: C10H12N4O2S
• Molecular Mass: 252.29288
• Monoisotopic Mass: 252.06809664
• SMILES: S(=O)(=O)(c1cc(c(n2ncc(c2)C)cc1)N)N
• Canonical SMILES: Cc1cnn(c1)c1ccc(cc1N)S(=O)(=O)N
• InChI: InChI=1S/C10H12N4O2S/c1-7-5-13-14(6-7)10-3-2-8(4-9(10)11)17(12,15)16/h2-6H,11H2,1H3,(H2,12,15,16)
• InChIKey: SMBSYANYUYAZOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(4-methyl-1H-pyrazol-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-(4-methylpyrazol-1-yl)benzenesulfonamide
• Synonyms: 3-amino-4-(4-methyl-1H-pyrazol-1-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD13160081
• PubChem SID: 164299284
• PubChem CID: 60873089

CALCULATED PROPERTIES

• Acid pKa: 10.805513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34930214
• LogD (pH = 7.4): 0.34943572
• Log P: 0.34959054
• Molar Refractivity: 66.3192 cm^3
• Polarizability: 25.605614 Å^3
• Polar Surface Area: 104.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.063

Product Information

• Purity: 95%