[2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

C23H21N3O8S — CID 29143572

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H21N3O8S/c1-25(20-9-5-6-10-21(20)33-2)35(31,32)17-13-11-16(12-14-17)23(28)34-15-22(27)24-18-7-3-4-8-19(18)26(29)30/h3-14H,15H2,1-2H3,(H,24,27)
InChIKeyQCHUHWQERHPBDW-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.22
Rot. Bonds9

About [2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

[2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 29143572) has the molecular formula C23H21N3O8S and a molecular weight of 499.50 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID29143572
Molecular FormulaC23H21N3O8S
Molecular Weight499.50 g/mol
Exact Mass499.10
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H21N3O8S/c1-25(20-9-5-6-10-21(20)33-2)35(31,32)17-13-11-16(12-14-17)23(28)34-15-22(27)24-18-7-3-4-8-19(18)26(29)30/h3-14H,15H2,1-2H3,(H,24,27)
InChIKeyQCHUHWQERHPBDW-UHFFFAOYSA-N
XLogP3.22
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxy-5-methylanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 55317217
[2-(4-methoxyanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 4854134
[2-(3-acetylanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 55317196
[2-(2-methoxyanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943438
[2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262008
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 3328537
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 3254854
(2-butoxy-2-oxoethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 16569078
[2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558731
[2-(N-methylanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2434865
[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7204022
[2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7260754

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (CID 29143572) is [2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is QCHUHWQERHPBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O8S/c1-25(20-9-5-6-10-21(20)33-2)35(31,32)17-13-11-16(12-14-17)23(28)34-15-22(27)24-18-7-3-4-8-19(18)26(29)30/h3-14H,15H2,1-2H3,(H,24,27).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
[2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 499.50 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 29143572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).