N-(4-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanediamide

C16H21ClN2O4S — CID 108964666

IUPACN-(4-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanediamide
SMILESCc1cc(Cl)ccc1NC(=O)C(C)(C)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H21ClN2O4S/c1-10-8-11(17)4-5-13(10)19-15(21)16(2,3)14(20)18-12-6-7-24(22,23)9-12/h4-5,8,12H,6-7,9H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyXCUUYECHZBONJR-UHFFFAOYSA-N
MW372.87 g/mol
LogP1.92
Rot. Bonds4

About N-(4-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanediamide

N-(4-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanediamide (PubChem CID 108964666) has the molecular formula C16H21ClN2O4S and a molecular weight of 372.87 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanediamide
PubChem CID108964666
Molecular FormulaC16H21ClN2O4S
Molecular Weight372.87 g/mol
Exact Mass372.09
IUPAC NameN-(4-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanediamide
SMILESCc1cc(Cl)ccc1NC(=O)C(C)(C)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H21ClN2O4S/c1-10-8-11(17)4-5-13(10)19-15(21)16(2,3)14(20)18-12-6-7-24(22,23)9-12/h4-5,8,12H,6-7,9H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyXCUUYECHZBONJR-UHFFFAOYSA-N
XLogP1.92
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 51.92
H-Bond Donors ≤ 52
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-ethylphenyl)-2,2-dimethylpropanediamide
CID 108964648
1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031989
N-cyclopentyl-N'-(2,5-dichlorophenyl)-2,2-dimethylpropanediamide
CID 108958708
5-chloro-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)benzamide
CID 55042392
N-(4-chloro-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108959210
N'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide
CID 108949072
N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108964695
2-(6-chloro-1H-indol-3-yl)-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide
CID 113210482
N-(4-bromo-2-methylphenyl)-N'-cyclohexyl-2,2-dimethylpropanediamide
CID 108959069
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
2,4-dichloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3126628
2,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7090741

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanediamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanediamide (CID 108964666) is N-(4-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanediamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanediamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanediamide is Cc1cc(Cl)ccc1NC(=O)C(C)(C)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanediamide?
The InChIKey is XCUUYECHZBONJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4S/c1-10-8-11(17)4-5-13(10)19-15(21)16(2,3)14(20)18-12-6-7-24(22,23)9-12/h4-5,8,12H,6-7,9H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of N-(4-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanediamide?
N-(4-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanediamide has a molecular weight of 372.87 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanediamide is sourced from PubChem (CID 108964666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).