[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate

C16H13ClN2O5S — CID 2684946

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C16H13ClN2O5S/c1-25-12-4-2-3-10(7-12)18-15(20)9-24-16(21)13-6-5-11(19(22)23)8-14(13)17/h2-8H,9H2,1H3,(H,18,20)
InChIKeyIPJLSSALZMSRNP-UHFFFAOYSA-N
MW380.81 g/mol
LogP3.77
Rot. Bonds6

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate (PubChem CID 2684946) has the molecular formula C16H13ClN2O5S and a molecular weight of 380.81 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
PubChem CID2684946
Molecular FormulaC16H13ClN2O5S
Molecular Weight380.81 g/mol
Exact Mass380.02
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C16H13ClN2O5S/c1-25-12-4-2-3-10(7-12)18-15(20)9-24-16(21)13-6-5-11(19(22)23)8-14(13)17/h2-8H,9H2,1H3,(H,18,20)
InChIKeyIPJLSSALZMSRNP-UHFFFAOYSA-N
XLogP3.77
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 53.77
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-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616422
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2684862
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616550
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891258
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 2684879
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8012277
[2-(4-nitroanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014654
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013183
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616418
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2684982
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149020

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate (CID 2684946) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate is CSc1cccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is IPJLSSALZMSRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5S/c1-25-12-4-2-3-10(7-12)18-15(20)9-24-16(21)13-6-5-11(19(22)23)8-14(13)17/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 380.81 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 2684946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).