[2-(2-nitroanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

C17H16ClN3O7S — CID 5042859

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O7S/c1-20(29(26,27)13-8-6-12(18)7-9-13)10-17(23)28-11-16(22)19-14-4-2-3-5-15(14)21(24)25/h2-9H,10-11H2,1H3,(H,19,22)
InChIKeyYGPBLHPCUVEYFD-UHFFFAOYSA-N
MW441.85 g/mol
LogP2.05
Rot. Bonds8

About [2-(2-nitroanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

[2-(2-nitroanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (PubChem CID 5042859) has the molecular formula C17H16ClN3O7S and a molecular weight of 441.85 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
PubChem CID5042859
Molecular FormulaC17H16ClN3O7S
Molecular Weight441.85 g/mol
Exact Mass441.04
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O7S/c1-20(29(26,27)13-8-6-12(18)7-9-13)10-17(23)28-11-16(22)19-14-4-2-3-5-15(14)21(24)25/h2-9H,10-11H2,1H3,(H,19,22)
InChIKeyYGPBLHPCUVEYFD-UHFFFAOYSA-N
XLogP2.05
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-oxo-2-(2-phenylethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2386619
[2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 4830706
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 42980926
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46512177
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-naphthalen-1-ylacetamide
CID 1329391
[2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 29143572
[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228228
[2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 5226542
[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 40669347
(2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848591
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)acetamide
CID 24583785

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (CID 5042859) is [2-(2-nitroanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is YGPBLHPCUVEYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O7S/c1-20(29(26,27)13-8-6-12(18)7-9-13)10-17(23)28-11-16(22)19-14-4-2-3-5-15(14)21(24)25/h2-9H,10-11H2,1H3,(H,19,22).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
[2-(2-nitroanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 441.85 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 5042859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).