tert-butyl N-[(3-cyanophenyl)sulfamoyl]carbamate

• ChemBase ID: 44504
• Molecular Formular: C12H15N3O4S
• Molecular Mass: 297.3302
• Monoisotopic Mass: 297.07832698
• SMILES: c1cc(cc(c1)NS(=O)(=O)NC(=O)OC(C)(C)C)C#N
• Canonical SMILES: N#Cc1cccc(c1)NS(=O)(=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15N3O4S/c1-12(2,3)19-11(16)15-20(17,18)14-10-6-4-5-9(7-10)8-13/h4-7,14H,1-3H3,(H,15,16)
• InChIKey: FCDRUPNQSZROAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3-cyanophenyl)sulfamoyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3-cyanophenyl)sulfamoyl]carbamate
• Synonyms: tert-Butyl 3-(3-cyanophenyl)-2,2-dioxo-2lambda~6~-diazathiane-1-carboxylate; tert-Butyl 3-(3-cyanophenyl)-2,2-dioxodiazathiane-1-carboxylate; 3-(3-Cyanophenyl)-2,2-dioxodiazathiane, N1-BOC protected

Database IDs

• MDL Number: MFCD09865021
• PubChem SID: 162049267
• PubChem CID: 42544311

CALCULATED PROPERTIES

• Acid pKa: 2.7321749
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4710525
• LogD (pH = 7.4): 0.46541387
• Log P: 1.4082859
• Molar Refractivity: 72.2326 cm^3
• Polarizability: 28.67134 Å^3
• Polar Surface Area: 108.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 141 °C; 140-141°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%