N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide;hydrochloride

C20H18Cl3N3O2S — CID 3080477

IUPACN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide;hydrochloride
SMILESCN(C(=O)CSc1nccn1C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl.Cl
InChIInChI=1S/C20H17Cl2N3O2S.ClH/c1-24-10-9-23-20(24)28-12-18(26)25(2)17-8-7-13(21)11-15(17)19(27)14-5-3-4-6-16(14)22;/h3-11H,12H2,1-2H3;1H
InChIKeyDLMGUZVKBCXRGM-UHFFFAOYSA-N
MW470.81 g/mol
LogP5.13
Rot. Bonds6

About N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide;hydrochloride

N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide;hydrochloride (PubChem CID 3080477) has the molecular formula C20H18Cl3N3O2S and a molecular weight of 470.81 g/mol. Its IUPAC name is N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide;hydrochloride
PubChem CID3080477
Molecular FormulaC20H18Cl3N3O2S
Molecular Weight470.81 g/mol
Exact Mass469.02
IUPAC NameN-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide;hydrochloride
SMILESCN(C(=O)CSc1nccn1C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl.Cl
InChIInChI=1S/C20H17Cl2N3O2S.ClH/c1-24-10-9-23-20(24)28-12-18(26)25(2)17-8-7-13(21)11-15(17)19(27)14-5-3-4-6-16(14)22;/h3-11H,12H2,1-2H3;1H
InChIKeyDLMGUZVKBCXRGM-UHFFFAOYSA-N
XLogP5.13
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.81
LogP ≤ 55.13
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]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide;hydrochloride?
The IUPAC name of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide;hydrochloride (CID 3080477) is N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide;hydrochloride.
What is the SMILES notation for N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide;hydrochloride?
The canonical SMILES for N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide;hydrochloride is CN(C(=O)CSc1nccn1C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl.Cl.
What is the InChIKey of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide;hydrochloride?
The InChIKey is DLMGUZVKBCXRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2S.ClH/c1-24-10-9-23-20(24)28-12-18(26)25(2)17-8-7-13(21)11-15(17)19(27)14-5-3-4-6-16(14)22;/h3-11H,12H2,1-2H3;1H.
What are the key properties of N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide;hydrochloride?
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide;hydrochloride has a molecular weight of 470.81 g/mol, XLogP of 5.13, 6 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]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylacetamide;hydrochloride is sourced from PubChem (CID 3080477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).