2-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methyl-5-sulfanylbenzamide

C12H15ClN2O2S — CID 107025947

IUPAC2-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methyl-5-sulfanylbenzamide
SMILESCCNC(=O)CN(C)C(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C12H15ClN2O2S/c1-3-14-11(16)7-15(2)12(17)9-6-8(18)4-5-10(9)13/h4-6,18H,3,7H2,1-2H3,(H,14,16)
InChIKeyHJVSHFOVUCMXHH-UHFFFAOYSA-N
MW286.78 g/mol
LogP1.84
Rot. Bonds4

About 2-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methyl-5-sulfanylbenzamide

2-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methyl-5-sulfanylbenzamide (PubChem CID 107025947) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 2-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methyl-5-sulfanylbenzamide
PubChem CID107025947
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name2-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methyl-5-sulfanylbenzamide
SMILESCCNC(=O)CN(C)C(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C12H15ClN2O2S/c1-3-14-11(16)7-15(2)12(17)9-6-8(18)4-5-10(9)13/h4-6,18H,3,7H2,1-2H3,(H,14,16)
InChIKeyHJVSHFOVUCMXHH-UHFFFAOYSA-N
XLogP1.84
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-(ethylamino)-2-oxoethyl]-5-hydroxy-N-methylbenzamide
CID 106501594
4-amino-2-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methylbenzamide
CID 61115647
2-amino-4-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methylbenzamide
CID 61115646
2-chloro-N-(2-cyanoethyl)-N-methyl-5-sulfanylbenzamide
CID 107021427
N-[2-(tert-butylamino)-2-oxoethyl]-2,5-dichloro-N-methylbenzamide
CID 17395441
5-amino-2-(dimethylamino)-N-[2-(ethylamino)-2-oxoethyl]-N-methylbenzamide
CID 61114708
4-bromo-N-[2-(ethylamino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 60956172
2-chloro-N-[4-(dimethylamino)butyl]-5-sulfanylbenzamide
CID 107027522
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-5-sulfanylbenzamide
CID 107025971
2-chloro-N-(2-fluoroethyl)-5-sulfanylbenzamide
CID 130505013
2-bromo-N-[2-(ethylamino)-2-oxoethyl]-5-methoxy-N-methylbenzamide
CID 61026430
2-[[2-(3,4-dichlorophenyl)-2-oxoethyl]-methylamino]-N-ethylacetamide
CID 62035140

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methyl-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methyl-5-sulfanylbenzamide (CID 107025947) is 2-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methyl-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methyl-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methyl-5-sulfanylbenzamide is CCNC(=O)CN(C)C(=O)c1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methyl-5-sulfanylbenzamide?
The InChIKey is HJVSHFOVUCMXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-3-14-11(16)7-15(2)12(17)9-6-8(18)4-5-10(9)13/h4-6,18H,3,7H2,1-2H3,(H,14,16).
What are the key properties of 2-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methyl-5-sulfanylbenzamide?
2-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methyl-5-sulfanylbenzamide has a molecular weight of 286.78 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107025947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).