N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide

C16H22N2O4S — CID 112994246

IUPACN-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide
SMILESCCN(C(=O)CNC(=O)c1cccc(C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O4S/c1-3-18(14-7-8-23(21,22)11-14)15(19)10-17-16(20)13-6-4-5-12(2)9-13/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H,17,20)
InChIKeyYJFGQJSDVCIGQA-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.76
Rot. Bonds5

About N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide

N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide (PubChem CID 112994246) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide
PubChem CID112994246
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC NameN-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide
SMILESCCN(C(=O)CNC(=O)c1cccc(C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O4S/c1-3-18(14-7-8-23(21,22)11-14)15(19)10-17-16(20)13-6-4-5-12(2)9-13/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H,17,20)
InChIKeyYJFGQJSDVCIGQA-UHFFFAOYSA-N
XLogP0.76
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide
CID 112994249
[2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363946
2-chloro-N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]benzamide
CID 112994270
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363950
2-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78821733
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(N-ethyl-3-methylanilino)acetamide
CID 109003580
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea
CID 108900776
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 112994276
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-1-(3-methylphenyl)pyrazole-3-carboxamide
CID 110372840
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide
CID 109055747
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide (CID 112994246) is N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide is CCN(C(=O)CNC(=O)c1cccc(C)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide?
The InChIKey is YJFGQJSDVCIGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-3-18(14-7-8-23(21,22)11-14)15(19)10-17-16(20)13-6-4-5-12(2)9-13/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H,17,20).
What are the key properties of N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide?
N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide has a molecular weight of 338.43 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 112994246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).