[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C16H15N3O7S — CID 4848891

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O7S/c1-17-27(24,25)12-6-4-5-11(9-12)16(21)26-10-15(20)18-13-7-2-3-8-14(13)19(22)23/h2-9,17H,10H2,1H3,(H,18,20)
InChIKeyAJYOIYIYWJXSMT-UHFFFAOYSA-N
MW393.38 g/mol
LogP1.30
Rot. Bonds7

About [2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 4848891) has the molecular formula C16H15N3O7S and a molecular weight of 393.38 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID4848891
Molecular FormulaC16H15N3O7S
Molecular Weight393.38 g/mol
Exact Mass393.06
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O7S/c1-17-27(24,25)12-6-4-5-11(9-12)16(21)26-10-15(20)18-13-7-2-3-8-14(13)19(22)23/h2-9,17H,10H2,1H3,(H,18,20)
InChIKeyAJYOIYIYWJXSMT-UHFFFAOYSA-N
XLogP1.30
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
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-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607747
[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607745
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2605794
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505674
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7204022
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607717
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607644
[2-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2121145
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749168

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 4848891) is [2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is AJYOIYIYWJXSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O7S/c1-17-27(24,25)12-6-4-5-11(9-12)16(21)26-10-15(20)18-13-7-2-3-8-14(13)19(22)23/h2-9,17H,10H2,1H3,(H,18,20).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 393.38 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 4848891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).