[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate

C22H17ClN2O5S — CID 2441428

IUPAC[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H17ClN2O5S/c1-14-12-15(6-11-19(14)25(28)29)22(27)30-13-21(26)24-18-4-2-3-5-20(18)31-17-9-7-16(23)8-10-17/h2-12H,13H2,1H3,(H,24,26)
InChIKeyDUZVRNQRLNPNIL-UHFFFAOYSA-N
MW456.91 g/mol
LogP5.50
Rot. Bonds7

About [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate

[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate (PubChem CID 2441428) has the molecular formula C22H17ClN2O5S and a molecular weight of 456.91 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
PubChem CID2441428
Molecular FormulaC22H17ClN2O5S
Molecular Weight456.91 g/mol
Exact Mass456.05
IUPAC Name[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H17ClN2O5S/c1-14-12-15(6-11-19(14)25(28)29)22(27)30-13-21(26)24-18-4-2-3-5-20(18)31-17-9-7-16(23)8-10-17/h2-12H,13H2,1H3,(H,24,26)
InChIKeyDUZVRNQRLNPNIL-UHFFFAOYSA-N
XLogP5.50
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.91
LogP ≤ 55.50
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-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2405189
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8630601
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate
CID 7860058
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7833585
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate
CID 4854500
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate
CID 7749615
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2662068
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7629838
(2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 8629913
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 9067592

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate (CID 2441428) is [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is DUZVRNQRLNPNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O5S/c1-14-12-15(6-11-19(14)25(28)29)22(27)30-13-21(26)24-18-4-2-3-5-20(18)31-17-9-7-16(23)8-10-17/h2-12H,13H2,1H3,(H,24,26).
What are the key properties of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 456.91 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 2441428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).