N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide

C16H21ClN2O4S — CID 108964758

IUPACN-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
SMILESCN(C(=O)C(C)(C)C(=O)Nc1ccccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21ClN2O4S/c1-16(2,14(20)18-13-7-5-4-6-12(13)17)15(21)19(3)11-8-9-24(22,23)10-11/h4-7,11H,8-10H2,1-3H3,(H,18,20)
InChIKeyLABNFAFVAMDXON-UHFFFAOYSA-N
MW372.87 g/mol
LogP1.95
Rot. Bonds4

About N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide

N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide (PubChem CID 108964758) has the molecular formula C16H21ClN2O4S and a molecular weight of 372.87 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
PubChem CID108964758
Molecular FormulaC16H21ClN2O4S
Molecular Weight372.87 g/mol
Exact Mass372.09
IUPAC NameN-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
SMILESCN(C(=O)C(C)(C)C(=O)Nc1ccccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21ClN2O4S/c1-16(2,14(20)18-13-7-5-4-6-12(13)17)15(21)19(3)11-8-9-24(22,23)10-11/h4-7,11H,8-10H2,1-3H3,(H,18,20)
InChIKeyLABNFAFVAMDXON-UHFFFAOYSA-N
XLogP1.95
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 51.95
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-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964754
N-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide
CID 108964769
N-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964740
N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide
CID 108964735
N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964784
N-(2-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51300755
N-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide
CID 108965263
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821840
N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108527105
3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9053108
N-(2-chlorophenyl)-2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl]-methylamino]acetamide
CID 8842892
3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108989449

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide?
The IUPAC name of N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide (CID 108964758) is N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide.
What is the SMILES notation for N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide?
The canonical SMILES for N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide is CN(C(=O)C(C)(C)C(=O)Nc1ccccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide?
The InChIKey is LABNFAFVAMDXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4S/c1-16(2,14(20)18-13-7-5-4-6-12(13)17)15(21)19(3)11-8-9-24(22,23)10-11/h4-7,11H,8-10H2,1-3H3,(H,18,20).
What are the key properties of N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide?
N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide has a molecular weight of 372.87 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide is sourced from PubChem (CID 108964758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).