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

C22H17ClN2O5S — CID 2405189

IUPAC[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H17ClN2O5S/c1-14-17(5-4-7-19(14)25(28)29)22(27)30-13-21(26)24-18-6-2-3-8-20(18)31-16-11-9-15(23)10-12-16/h2-12H,13H2,1H3,(H,24,26)
InChIKeyYHFDGYFBHJVLAW-UHFFFAOYSA-N
MW456.91 g/mol
LogP5.50
Rot. Bonds7

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

[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 2405189) 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] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID2405189
Molecular FormulaC22H17ClN2O5S
Molecular Weight456.91 g/mol
Exact Mass456.05
IUPAC Name[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H17ClN2O5S/c1-14-17(5-4-7-19(14)25(28)29)22(27)30-13-21(26)24-18-6-2-3-8-20(18)31-16-11-9-15(23)10-12-16/h2-12H,13H2,1H3,(H,24,26)
InChIKeyYHFDGYFBHJVLAW-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] 3-methyl-4-nitrobenzoate
CID 2441428
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate
CID 4854500
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7794851
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-methyl-3-nitrobenzoate
CID 2403003
[2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382290
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2119005
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564378
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564240
2-O-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2409752
[2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564337
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30475432
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578045

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 2405189) is [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is YHFDGYFBHJVLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O5S/c1-14-17(5-4-7-19(14)25(28)29)22(27)30-13-21(26)24-18-6-2-3-8-20(18)31-16-11-9-15(23)10-12-16/h2-12H,13H2,1H3,(H,24,26).
What are the key properties of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-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] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2405189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).