N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide

C17H24N2O4S — CID 108949220

IUPACN'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide
SMILESCC(C)c1ccccc1NC(=O)CC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O4S/c1-12(2)14-6-4-5-7-15(14)18-16(20)10-17(21)19(3)13-8-9-24(22,23)11-13/h4-7,12-13H,8-11H2,1-3H3,(H,18,20)
InChIKeyNEPSYHJCZPGETK-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.78
Rot. Bonds5

About N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide

N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide (PubChem CID 108949220) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide
PubChem CID108949220
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC NameN'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide
SMILESCC(C)c1ccccc1NC(=O)CC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O4S/c1-12(2)14-6-4-5-7-15(14)18-16(20)10-17(21)19(3)13-8-9-24(22,23)11-13/h4-7,12-13H,8-11H2,1-3H3,(H,18,20)
InChIKeyNEPSYHJCZPGETK-UHFFFAOYSA-N
XLogP1.78
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.78
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-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide
CID 108949272
N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
CID 108949225
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-propan-2-ylphenyl)acetamide
CID 113165044
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-propan-2-ylphenyl)propanamide
CID 113121662
N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
CID 108949278
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide
CID 108940820
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,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
(3S)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-N-(2-propan-2-ylphenyl)butanamide
CID 39965936
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(2-propan-2-yloxyphenyl)propanediamide
CID 108950168
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9114988

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide (CID 108949220) is N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide is CC(C)c1ccccc1NC(=O)CC(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide?
The InChIKey is NEPSYHJCZPGETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-12(2)14-6-4-5-7-15(14)18-16(20)10-17(21)19(3)13-8-9-24(22,23)11-13/h4-7,12-13H,8-11H2,1-3H3,(H,18,20).
What are the key properties of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide?
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide has a molecular weight of 352.46 g/mol, XLogP of 1.78, 5 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'-methyl-N-(2-propan-2-ylphenyl)propanediamide is sourced from PubChem (CID 108949220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).