2-(cycloheptylmethyl)-1,1-dioxo-1$l^{6}-benzothiophen-6-yl sulfamate

• ChemBase ID: 4608
• Molecular Formular: C16H21NO5S2
• Molecular Mass: 371.47164
• Monoisotopic Mass: 371.08611478
• SMILES: C1CCCCCC1CC1=Cc2c(S1(=O)=O)cc(cc2)OS(=O)(=O)N
• Canonical SMILES: NS(=O)(=O)Oc1ccc2c(c1)S(=O)(=O)C(=C2)CC1CCCCCC1
• InChI: InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)
• InChIKey: BIASYWBGUYOWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cycloheptylmethyl)-1,1-dioxo-1$l^{6}-benzothiophen-6-yl sulfamate
• IUPAC Traditional name: 2-(cycloheptylmethyl)-1,1-dioxo-1$l^{6}-benzothiophen-6-yl sulfamate
• Synonyms: 2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate

Database IDs

• PubChem SID: 99443425; 160968040
• PubChem CID: 11245700

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.525781
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6919296
• LogD (pH = 7.4): 2.6916454
• Log P: 2.6919332
• Molar Refractivity: 92.8179 cm^3
• Polarizability: 37.28991 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.08
• LOG S: -4.14
• Solubility (Water): 2.68e-02 g/l

DETAILS

DrugBank - DB06954

Drug information: experimental