tert-butyl N-[(pyridin-3-yl)sulfamoyl]carbamate

• ChemBase ID: 44506
• Molecular Formular: C10H15N3O4S
• Molecular Mass: 273.3088
• Monoisotopic Mass: 273.07832698
• SMILES: S(=O)(=O)(NC(=O)OC(C)(C)C)Nc1cnccc1
• Canonical SMILES: O=C(OC(C)(C)C)NS(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C10H15N3O4S/c1-10(2,3)17-9(14)13-18(15,16)12-8-5-4-6-11-7-8/h4-7,12H,1-3H3,(H,13,14)
• InChIKey: SDUFRIROQZPSKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(pyridin-3-yl)sulfamoyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(pyridin-3-yl)sulfamoyl]carbamate
• Synonyms: tert-Butyl 2,2-dioxo-3-(3-pyridinyl)-2lambda~6~-diazathiane-1-carboxylate; tert-Butyl 2,2-dioxo-3-pyridin-3-yldiazathiane-1-carboxylate; 2,2-Dioxo-3-pyridin-3-yldiazathiane, N1-BOC protected

Database IDs

• MDL Number: MFCD09865023
• PubChem SID: 162049269
• PubChem CID: 18379696

CALCULATED PROPERTIES

• Acid pKa: 2.2630363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.60834
• LogD (pH = 7.4): -0.60842884
• Log P: -0.6097499
• Molar Refractivity: 64.3541 cm^3
• Polarizability: 25.96752 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 158 °C; 157-158°C

Safety Information

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

Product Information

• Purity: >95%