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

C16H21ClN2O4S — CID 108950154

IUPACN-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
SMILESCCN(C(=O)CC(=O)Nc1cccc(Cl)c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21ClN2O4S/c1-3-19(12-7-8-24(22,23)10-12)16(21)9-15(20)18-14-6-4-5-13(17)11(14)2/h4-6,12H,3,7-10H2,1-2H3,(H,18,20)
InChIKeyNQDQDXLSEXBUJX-UHFFFAOYSA-N
MW372.87 g/mol
LogP2.01
Rot. Bonds5

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

N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide (PubChem CID 108950154) has the molecular formula C16H21ClN2O4S and a molecular weight of 372.87 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
PubChem CID108950154
Molecular FormulaC16H21ClN2O4S
Molecular Weight372.87 g/mol
Exact Mass372.09
IUPAC NameN-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
SMILESCCN(C(=O)CC(=O)Nc1cccc(Cl)c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21ClN2O4S/c1-3-19(12-7-8-24(22,23)10-12)16(21)9-15(20)18-14-6-4-5-13(17)11(14)2/h4-6,12H,3,7-10H2,1-2H3,(H,18,20)
InChIKeyNQDQDXLSEXBUJX-UHFFFAOYSA-N
XLogP2.01
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 52.01
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

1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108978611
N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950152
N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950205
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(2-propan-2-yloxyphenyl)propanediamide
CID 108950168
3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9053108
N-(3-chloro-2-methylphenyl)-N',N'-diethylpropanediamide
CID 108951094
N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 47115488
N-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950170
2-chloro-N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]benzamide
CID 112994270
2-(2-chloro-6-fluoroanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 99838006
N-(2,3-dichlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191468
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide (CID 108950154) is N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide is CCN(C(=O)CC(=O)Nc1cccc(Cl)c1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The InChIKey is NQDQDXLSEXBUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4S/c1-3-19(12-7-8-24(22,23)10-12)16(21)9-15(20)18-14-6-4-5-13(17)11(14)2/h4-6,12H,3,7-10H2,1-2H3,(H,18,20).
What are the key properties of N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide has a molecular weight of 372.87 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide is sourced from PubChem (CID 108950154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).