3-tert-butyl-1-[2-(cyclohexylamino)-5-nitrobenzenesulfonyl]urea

• ChemBase ID: 155752
• Molecular Formular: C17H26N4O5S
• Molecular Mass: 398.47714
• Monoisotopic Mass: 398.16239095
• SMILES: CC(C)(C)NC(=O)NS(=O)(=O)c1cc(ccc1NC1CCCCC1)[N+](=O)[O-]
• Canonical SMILES: O=C(NS(=O)(=O)c1cc(ccc1NC1CCCCC1)[N+](=O)[O-])NC(C)(C)C
• InChI: InChI=1S/C17H26N4O5S/c1-17(2,3)19-16(22)20-27(25,26)15-11-13(21(23)24)9-10-14(15)18-12-7-5-4-6-8-12/h9-12,18H,4-8H2,1-3H3,(H2,19,20,22)
• InChIKey: LBAPYVMLNHDSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-[2-(cyclohexylamino)-5-nitrobenzenesulfonyl]urea
• IUPAC Traditional name: 3-tert-butyl-1-[2-(cyclohexylamino)-5-nitrobenzenesulfonyl]urea
• Synonyms: N-tert-Butyl-N′-[(2-cyclohexylamino-5-nitrobenzene)sulfonyl]urea; BM-531

Database IDs

• CAS Number: 284464-46-6
• MDL Number: MFCD03452856
• PubChem SID: 162249890; 24891866
• PubChem CID: 3247761

CALCULATED PROPERTIES

• Acid pKa: 4.273343
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9379692
• LogD (pH = 7.4): 1.7835747
• Log P: 2.7240078
• Molar Refractivity: 103.6935 cm^3
• Polarizability: 39.444614 Å^3
• Polar Surface Area: 133.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble >22 mg/mL; H2O: insoluble
• Apperance: light yellow solid
• Melting Point: 147-149 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... TBXA2R(6915)

Product Information

• Purity: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C17H26N4O5S

DETAILS

Sigma Aldrich - B5806

Biochem/physiol Actions
Thromboxane A2 receptor antagonist and thromboxane synthase inhibitor.
Legal Information
Sold under exclusive license from the University of Liège.