3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide

C19H20Cl2N2O2S — CID 9227136

IUPAC3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
SMILESCN(C)C(=O)CN(C)C(=O)c1cccc(CSc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C19H20Cl2N2O2S/c1-22(2)18(24)11-23(3)19(25)14-6-4-5-13(9-14)12-26-17-10-15(20)7-8-16(17)21/h4-10H,11-12H2,1-3H3
InChIKeyZOGDWNWJHRFBSH-UHFFFAOYSA-N
MW411.35 g/mol
LogP4.45
Rot. Bonds6

About 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide

3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide (PubChem CID 9227136) has the molecular formula C19H20Cl2N2O2S and a molecular weight of 411.35 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
PubChem CID9227136
Molecular FormulaC19H20Cl2N2O2S
Molecular Weight411.35 g/mol
Exact Mass410.06
IUPAC Name3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
SMILESCN(C)C(=O)CN(C)C(=O)c1cccc(CSc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C19H20Cl2N2O2S/c1-22(2)18(24)11-23(3)19(25)14-6-4-5-13(9-14)12-26-17-10-15(20)7-8-16(17)21/h4-10H,11-12H2,1-3H3
InChIKeyZOGDWNWJHRFBSH-UHFFFAOYSA-N
XLogP4.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,5-dichlorophenyl)sulfanyl]-N,N-dimethylbenzamide
CID 826733
1-(4-{[(4-Chlorophenyl)thio]methyl}benzoyl)-4-methylpiperazine
CID 2200941
[3-[(2,6-Dichlorophenyl)sulfonylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 44449756
3-chloro-N-[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl]benzamide
CID 24982095
N-[(4-chlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 25163082
4-[3-Chloro-4-[(3-chlorophenyl)sulfinylmethyl]benzoyl]-1-methylpiperazin-2-one
CID 44571038
[4-[(2-Chlorophenyl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
CID 156811270
4-[3-Chloro-4-[(3-chlorophenyl)sulfonylmethyl]benzoyl]-1-methylpiperazin-2-one
CID 44571039
2-(2-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]benzamide
CID 137655571
N-(1-benzoylpiperidin-4-yl)-2-(2-chlorophenyl)sulfanyl-N-propylpropanamide
CID 56365861
N-(1-benzoylpiperidin-4-yl)-2-(2-chlorophenyl)sulfanyl-N-propylacetamide
CID 56365886
N-[2-[2-[2-(2,5-dichlorophenyl)sulfanylacetyl]hydrazinyl]-2-oxoethyl]-2-fluorobenzamide
CID 24641164

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide?
The IUPAC name of 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide (CID 9227136) is 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide?
The canonical SMILES for 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide is CN(C)C(=O)CN(C)C(=O)c1cccc(CSc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide?
The InChIKey is ZOGDWNWJHRFBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O2S/c1-22(2)18(24)11-23(3)19(25)14-6-4-5-13(9-14)12-26-17-10-15(20)7-8-16(17)21/h4-10H,11-12H2,1-3H3.
What are the key properties of 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide?
3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide has a molecular weight of 411.35 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide is sourced from PubChem (CID 9227136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).