N-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide

C20H22N2O4S — CID 100825376

IUPACN-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1N(C)C(=O)c1ccccc1
InChIInChI=1S/C20H22N2O4S/c1-21(19(23)15-9-5-3-6-10-15)17-13-27(25,26)14-18(17)22(2)20(24)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyRPBKEDFMYXXLSB-ROUUACIJSA-N
MW386.47 g/mol
LogP1.70
Rot. Bonds4

About N-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide

N-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide (PubChem CID 100825376) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide
PubChem CID100825376
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1N(C)C(=O)c1ccccc1
InChIInChI=1S/C20H22N2O4S/c1-21(19(23)15-9-5-3-6-10-15)17-13-27(25,26)14-18(17)22(2)20(24)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyRPBKEDFMYXXLSB-ROUUACIJSA-N
XLogP1.70
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 102566146
N-[(3R)-3-[benzoyl(methyl)amino]cyclohexyl]-N-methylbenzamide
CID 143430707
N-[(3S,4S)-1-ethyl-4-hydroxypyrrolidin-3-yl]-N-methylbenzamide;hydrochloride
CID 70564910
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-[(1S,2R)-2-hydroxycyclohexyl]-N-methyl-4-phenylbenzamide
CID 27245407
N-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-propanoylamino]ethyl]benzamide
CID 102565917
[4-[benzoyl(benzyl)amino]-1,1-dioxothiolan-3-yl] benzoate
CID 21204289
2-benzoyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7173985
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methyl-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
CID 29257379
4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylbenzohydrazide
CID 102566699
N-methyl-N-(2-oxocyclohexyl)benzamide
CID 10977310
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-methylbenzamide;hydrochloride
CID 71758248

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide?
The IUPAC name of N-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide (CID 100825376) is N-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide.
What is the SMILES notation for N-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide?
The canonical SMILES for N-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide is CN(C(=O)c1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1N(C)C(=O)c1ccccc1.
What is the InChIKey of N-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide?
The InChIKey is RPBKEDFMYXXLSB-ROUUACIJSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-21(19(23)15-9-5-3-6-10-15)17-13-27(25,26)14-18(17)22(2)20(24)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of N-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide?
N-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide has a molecular weight of 386.47 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide is sourced from PubChem (CID 100825376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).