N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide

C16H22N2O4S — CID 51238277

IUPACN-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC(=O)N(C)C2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C16H22N2O4S/c1-11-4-5-13(8-12(11)2)16(20)17-9-15(19)18(3)14-6-7-23(21,22)10-14/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,17,20)
InChIKeyGLYZYNRUYQSLSS-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.68
Rot. Bonds4

About N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide

N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide (PubChem CID 51238277) 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)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
PubChem CID51238277
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC NameN-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC(=O)N(C)C2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C16H22N2O4S/c1-11-4-5-13(8-12(11)2)16(20)17-9-15(19)18(3)14-6-7-23(21,22)10-14/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,17,20)
InChIKeyGLYZYNRUYQSLSS-UHFFFAOYSA-N
XLogP0.68
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885171
N-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]naphthalene-2-carboxamide
CID 134054053
2-acetamido-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110687013
2-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001910
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-N,4-dimethylbenzamide
CID 43411195
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]propanamide
CID 47412407
N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide
CID 110763131
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(2,4,6-trimethylanilino)propanamide
CID 109026631
N-[2-[[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 71449009
N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 112994246
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide (CID 51238277) is N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCC(=O)N(C)C2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide?
The InChIKey is GLYZYNRUYQSLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-11-4-5-13(8-12(11)2)16(20)17-9-15(19)18(3)14-6-7-23(21,22)10-14/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,17,20).
What are the key properties of N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide?
N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide has a molecular weight of 338.43 g/mol, XLogP of 0.68, 4 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)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 51238277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).