3-({4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)benzene-1-carboximidamide

• ChemBase ID: 6099
• Molecular Formular: C20H19ClN4O3S2
• Molecular Mass: 462.97286
• Monoisotopic Mass: 462.05871017
• SMILES: N=C(N)c1cc(ccc1)CN1C(=O)CN(CC1)S(=O)(=O)c1cc2c(s1)cc(Cl)cc2
• Canonical SMILES: Clc1ccc2c(c1)sc(c2)S(=O)(=O)N1CCN(C(=O)C1)Cc1cccc(c1)C(=N)N
• InChI: InChI=1S/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23)
• InChIKey: PRMSFVUWLBPPLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)benzene-1-carboximidamide
• IUPAC Traditional name: 3-{[4-(6-chloro-1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]methyl}benzenecarboximidamide
• Synonyms: 3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE

Database IDs

• PubChem SID: 160969524; 99444958
• PubChem CID: 447359

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.00712
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.150818
• LogD (pH = 7.4): -0.14019354
• Log P: 2.2645037
• Molar Refractivity: 127.3304 cm^3
• Polarizability: 46.678345 Å^3
• Polar Surface Area: 107.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.3
• LOG S: -4.64
• Solubility (Water): 1.06e-02 g/l

DETAILS

DrugBank - DB08487

Drug information: experimental