[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

C17H15ClN2O5S — CID 8012277

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C17H15ClN2O5S/c1-10-3-4-11(20(23)24)7-15(10)19-16(21)9-25-17(22)13-8-12(26-2)5-6-14(13)18/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyJNMWWOCRUCUWNB-UHFFFAOYSA-N
MW394.84 g/mol
LogP4.07
Rot. Bonds6

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 8012277) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID8012277
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C17H15ClN2O5S/c1-10-3-4-11(20(23)24)7-15(10)19-16(21)9-25-17(22)13-8-12(26-2)5-6-14(13)18/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyJNMWWOCRUCUWNB-UHFFFAOYSA-N
XLogP4.07
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013183
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630965
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987122
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2684946
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013094
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630963
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2700954
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505655
2-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 883750

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (CID 8012277) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)c1.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is JNMWWOCRUCUWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-10-3-4-11(20(23)24)7-15(10)19-16(21)9-25-17(22)13-8-12(26-2)5-6-14(13)18/h3-8H,9H2,1-2H3,(H,19,21).
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 394.84 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 8012277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).