N'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide

C20H30N2O4S — CID 108949272

IUPACN'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H30N2O4S/c1-13(2)16-7-6-8-17(14(3)4)20(16)21-18(23)11-19(24)22(5)15-9-10-27(25,26)12-15/h6-8,13-15H,9-12H2,1-5H3,(H,21,23)
InChIKeyZCWNEUOUBKKMKG-UHFFFAOYSA-N
MW394.54 g/mol
LogP2.91
Rot. Bonds6

About N'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide

N'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide (PubChem CID 108949272) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide
PubChem CID108949272
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC NameN'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H30N2O4S/c1-13(2)16-7-6-8-17(14(3)4)20(16)21-18(23)11-19(24)22(5)15-9-10-27(25,26)12-15/h6-8,13-15H,9-12H2,1-5H3,(H,21,23)
InChIKeyZCWNEUOUBKKMKG-UHFFFAOYSA-N
XLogP2.91
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide
CID 108949220
3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 109028787
N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide
CID 108949267
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide
CID 108949205
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide
CID 108940820
N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
CID 108949225
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
CID 108949278
2-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001910
N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950205
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-propan-2-ylphenyl)acetamide
CID 113165044
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108946053

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide (CID 108949272) is N'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide is CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide?
The InChIKey is ZCWNEUOUBKKMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-13(2)16-7-6-8-17(14(3)4)20(16)21-18(23)11-19(24)22(5)15-9-10-27(25,26)12-15/h6-8,13-15H,9-12H2,1-5H3,(H,21,23).
What are the key properties of N'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide?
N'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide has a molecular weight of 394.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide is sourced from PubChem (CID 108949272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).