N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1-ethylimidazol-2-yl)sulfanyl-N-methylacetamide;hydrochloride

C21H20Cl3N3O2S — CID 3080498

IUPACN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1-ethylimidazol-2-yl)sulfanyl-N-methylacetamide;hydrochloride
SMILESCCn1ccnc1SCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl.Cl
InChIInChI=1S/C21H19Cl2N3O2S.ClH/c1-3-26-11-10-24-21(26)29-13-19(27)25(2)18-9-8-14(22)12-16(18)20(28)15-6-4-5-7-17(15)23;/h4-12H,3,13H2,1-2H3;1H
InChIKeySLPUEIFOSJQHNF-UHFFFAOYSA-N
MW484.84 g/mol
LogP5.62
Rot. Bonds7

About N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1-ethylimidazol-2-yl)sulfanyl-N-methylacetamide;hydrochloride

N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1-ethylimidazol-2-yl)sulfanyl-N-methylacetamide;hydrochloride (PubChem CID 3080498) has the molecular formula C21H20Cl3N3O2S and a molecular weight of 484.84 g/mol. Its IUPAC name is N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1-ethylimidazol-2-yl)sulfanyl-N-methylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1-ethylimidazol-2-yl)sulfanyl-N-methylacetamide;hydrochloride
PubChem CID3080498
Molecular FormulaC21H20Cl3N3O2S
Molecular Weight484.84 g/mol
Exact Mass483.03
IUPAC NameN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1-ethylimidazol-2-yl)sulfanyl-N-methylacetamide;hydrochloride
SMILESCCn1ccnc1SCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl.Cl
InChIInChI=1S/C21H19Cl2N3O2S.ClH/c1-3-26-11-10-24-21(26)29-13-19(27)25(2)18-9-8-14(22)12-16(18)20(28)15-6-4-5-7-17(15)23;/h4-12H,3,13H2,1-2H3;1H
InChIKeySLPUEIFOSJQHNF-UHFFFAOYSA-N
XLogP5.62
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.84
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(1H-imidazol-1-ylmethyl)thiophene-2-carboxamide
CID 18376618
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)thiophene-2-carboxamide
CID 18376921
1-(4-chlorophenyl)-2-[(1-phenyl-1H-imidazol-2-yl)sulfanyl]-1-ethanone
CID 3755487
6-Chloro-3-(8-imidazol-1-yl-octyl)-3H-quinazolin-4-one
CID 13952822
2,4-Dichloro-N-[2-(3-imidazol-1-yl-propylcarbamoyl)-phenyl]-benzamide
CID 3133487
1H-Imidazole-1-acetamide, N-(2-benzoyl-4-chlorophenyl)-N-methyl-
CID 3053914
Acetamide, N-(2-benzoyl-4-chlorophenyl)-2-(1H-imidazol-2-ylthio)-, monohydrochloride
CID 3080479
Acetamide, N-(4-chloro-2-(2-chlorobenzoyl)phenyl)-2-(1H-imidazol-2-ylthio)-, monohydrochloride
CID 3080481
Acetamide, N-(4-chloro-2-(2-chlorobenzoyl)phenyl)-2-(1H-imidazol-2-ylthio)-N-methyl-, monohydrochloride
CID 3080483
Methanone, (5-chloro-2-((2-(1H-imidazol-2-ylthio)ethyl)amino)phenyl)phenyl-
CID 3080485
Acetamide, N-(2-benzoylphenyl)-2-(1H-imidazol-2-ylthio)-N-methyl-
CID 3080492
Acetamide, N-(2-benzoyl-4-chlorophenyl)-2-(1H-imidazol-2-ylthio)-N-methyl-, monohydrochloride
CID 3080493

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1-ethylimidazol-2-yl)sulfanyl-N-methylacetamide;hydrochloride?
The IUPAC name of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1-ethylimidazol-2-yl)sulfanyl-N-methylacetamide;hydrochloride (CID 3080498) is N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1-ethylimidazol-2-yl)sulfanyl-N-methylacetamide;hydrochloride.
What is the SMILES notation for N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1-ethylimidazol-2-yl)sulfanyl-N-methylacetamide;hydrochloride?
The canonical SMILES for N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1-ethylimidazol-2-yl)sulfanyl-N-methylacetamide;hydrochloride is CCn1ccnc1SCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl.Cl.
What is the InChIKey of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1-ethylimidazol-2-yl)sulfanyl-N-methylacetamide;hydrochloride?
The InChIKey is SLPUEIFOSJQHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2S.ClH/c1-3-26-11-10-24-21(26)29-13-19(27)25(2)18-9-8-14(22)12-16(18)20(28)15-6-4-5-7-17(15)23;/h4-12H,3,13H2,1-2H3;1H.
What are the key properties of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1-ethylimidazol-2-yl)sulfanyl-N-methylacetamide;hydrochloride?
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1-ethylimidazol-2-yl)sulfanyl-N-methylacetamide;hydrochloride has a molecular weight of 484.84 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(1-ethylimidazol-2-yl)sulfanyl-N-methylacetamide;hydrochloride is sourced from PubChem (CID 3080498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).