1-(azepan-1-yl)-3-[4-(2H3)methyl(2H4)benzenesulfonyl]urea

• ChemBase ID: 178697
• Molecular Formular: C14H21N3O3S
• Molecular Mass: 311.39984
• Monoisotopic Mass: 311.13036255
• SMILES: c1c(ccc(c1)S(=O)(=O)NC(=O)NN1CCCCCC1)C
• Canonical SMILES: O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CCCCCC1
• InChI: InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)
• InChIKey: OUDSBRTVNLOZBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[4-(^2H₃)methyl(^2H₄)benzenesulfonyl]urea
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[4-(^2H₃)methyl(^2H₄)benzenesulfonyl]urea
• Synonyms: N-[[(Hexahydro-1H-azepin-1-yl)amino]carbonyl]-4-methylbenzenesulfonamide-d7; 1-(4-Methylphenyl-d7-sulfonyl)-3-(hexahydro-1H-azepin-1-yl)urea; 1-(Hexahydro-1-azepinyl)-3-p-tolylsulfonylurea-d7; Diabewas-d7; N-(p-Toluenesulfonyl)-N'-hexa-methyleniminourea-d7; NSC 70762; -d7 Norglycin-d7; Tolanase-d7; Tolinase-d7; U 17835-d7; Tolazamide-d7

Database IDs

• PubChem SID: 164234607
• PubChem CID: 71752604

CALCULATED PROPERTIES

• Acid pKa: 4.0720177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0754167
• LogD (pH = 7.4): 0.9706159
• Log P: 1.91199
• Molar Refractivity: 81.3361 cm^3
• Polarizability: 32.29115 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T534502

Labelled Tolazamide, an antidiabetic.

REFERENCES

• Welling, et al.: J. Pharmac. Sci., 71, 1259 (1982)