N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide

C17H24N2O4S — CID 108964735

IUPACN-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide
SMILESCc1ccc(NC(=O)C(C)(C)C(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H24N2O4S/c1-12-5-7-13(8-6-12)18-15(20)17(2,3)16(21)19(4)14-9-10-24(22,23)11-14/h5-8,14H,9-11H2,1-4H3,(H,18,20)
InChIKeyNGWJTNYIFBNBDK-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.61
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide

N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide (PubChem CID 108964735) 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,2,2-trimethyl-N'-(4-methylphenyl)propanediamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide
PubChem CID108964735
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide
SMILESCc1ccc(NC(=O)C(C)(C)C(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H24N2O4S/c1-12-5-7-13(8-6-12)18-15(20)17(2,3)16(21)19(4)14-9-10-24(22,23)11-14/h5-8,14H,9-11H2,1-4H3,(H,18,20)
InChIKeyNGWJTNYIFBNBDK-UHFFFAOYSA-N
XLogP1.61
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.61
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-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964784
N-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964740
N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964758
N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964754
4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-1-N-(4-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109149268
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821840
N-[4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]phenyl]acetamide
CID 108989427
N-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide
CID 108964769
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide
CID 108965272
4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 26009067
2-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)acetamide;hydrochloride
CID 120666510

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide (CID 108964735) is N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide is Cc1ccc(NC(=O)C(C)(C)C(=O)N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide?
The InChIKey is NGWJTNYIFBNBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-12-5-7-13(8-6-12)18-15(20)17(2,3)16(21)19(4)14-9-10-24(22,23)11-14/h5-8,14H,9-11H2,1-4H3,(H,18,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide?
N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide has a molecular weight of 352.46 g/mol, XLogP of 1.61, 4 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,2,2-trimethyl-N'-(4-methylphenyl)propanediamide is sourced from PubChem (CID 108964735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).