2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C21H26N2O3S — CID 46614350

IUPAC2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(CC(=O)N(C)C1CCS(=O)(=O)C1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H26N2O3S/c1-22(15-20(24)23(2)19-13-14-27(25,26)16-19)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,21H,13-16H2,1-2H3
InChIKeyXXFFWRLZXIKYAR-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.35
Rot. Bonds6

About 2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 46614350) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID46614350
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(CC(=O)N(C)C1CCS(=O)(=O)C1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H26N2O3S/c1-22(15-20(24)23(2)19-13-14-27(25,26)16-19)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,21H,13-16H2,1-2H3
InChIKeyXXFFWRLZXIKYAR-UHFFFAOYSA-N
XLogP2.35
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzhydryl(methyl)amino]-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 42913620
2-[benzhydryl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 27071721
2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51170978
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(N-methylsulfonylanilino)acetamide
CID 113153644
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8640117
2-[benzyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113150439
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea
CID 42885771
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[methyl(naphthalen-2-yl)amino]acetamide
CID 51110428
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108946053
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-phenyl-2-phenylsulfanylacetamide
CID 51274597
3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 110294969
benzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium
CID 9445960

Frequently Asked Questions

What is the IUPAC name of 2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 46614350) is 2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(CC(=O)N(C)C1CCS(=O)(=O)C1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is XXFFWRLZXIKYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-22(15-20(24)23(2)19-13-14-27(25,26)16-19)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,21H,13-16H2,1-2H3.
What are the key properties of 2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 386.52 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 46614350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).