N-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide

C15H20ClN3O5S — CID 108516105

IUPACN-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
SMILESCOCCN(C(=O)C(=O)Nc1ccc(N)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20ClN3O5S/c1-24-6-5-19(11-4-7-25(22,23)9-11)15(21)14(20)18-10-2-3-13(17)12(16)8-10/h2-3,8,11H,4-7,9,17H2,1H3,(H,18,20)
InChIKeyCPQBNWSCNKQYRY-UHFFFAOYSA-N
MW389.86 g/mol
LogP0.52
Rot. Bonds5

About N-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide

N-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide (PubChem CID 108516105) has the molecular formula C15H20ClN3O5S and a molecular weight of 389.86 g/mol. Its IUPAC name is N-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide.

Molecular Properties

Compound NameN-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
PubChem CID108516105
Molecular FormulaC15H20ClN3O5S
Molecular Weight389.86 g/mol
Exact Mass389.08
IUPAC NameN-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
SMILESCOCCN(C(=O)C(=O)Nc1ccc(N)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20ClN3O5S/c1-24-6-5-19(11-4-7-25(22,23)9-11)15(21)14(20)18-10-2-3-13(17)12(16)8-10/h2-3,8,11H,4-7,9,17H2,1H3,(H,18,20)
InChIKeyCPQBNWSCNKQYRY-UHFFFAOYSA-N
XLogP0.52
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-N'-(2-methoxyethyl)oxamide
CID 108522298
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527263
N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527257
N-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108527172
3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-methoxyethyl)urea
CID 7222566
N-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108508056
N'-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-5-methylphenyl)-N'-(2-methoxyethyl)oxamide
CID 108522701
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-methyloxamide
CID 108526153
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)oxamide
CID 108515572
3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea
CID 21008687
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylethyl)oxamide
CID 108505849
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide
CID 108515179

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide?
The IUPAC name of N-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide (CID 108516105) is N-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide.
What is the SMILES notation for N-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide?
The canonical SMILES for N-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide is COCCN(C(=O)C(=O)Nc1ccc(N)c(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide?
The InChIKey is CPQBNWSCNKQYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O5S/c1-24-6-5-19(11-4-7-25(22,23)9-11)15(21)14(20)18-10-2-3-13(17)12(16)8-10/h2-3,8,11H,4-7,9,17H2,1H3,(H,18,20).
What are the key properties of N-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide?
N-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide has a molecular weight of 389.86 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide is sourced from PubChem (CID 108516105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).