[2-(2-nitroanilino)-2-oxoethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate

C21H16ClN3O8S — CID 3907213

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H16ClN3O8S/c22-15-5-1-2-6-16(15)24-34(31,32)13-9-10-19(26)14(11-13)21(28)33-12-20(27)23-17-7-3-4-8-18(17)25(29)30/h1-11,24,26H,12H2,(H,23,27)
InChIKeyITLAYRCFKCDCPE-UHFFFAOYSA-N
MW505.89 g/mol
LogP3.55
Rot. Bonds8

About [2-(2-nitroanilino)-2-oxoethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate

[2-(2-nitroanilino)-2-oxoethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate (PubChem CID 3907213) has the molecular formula C21H16ClN3O8S and a molecular weight of 505.89 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate
PubChem CID3907213
Molecular FormulaC21H16ClN3O8S
Molecular Weight505.89 g/mol
Exact Mass505.03
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H16ClN3O8S/c22-15-5-1-2-6-16(15)24-34(31,32)13-9-10-19(26)14(11-13)21(28)33-12-20(27)23-17-7-3-4-8-18(17)25(29)30/h1-11,24,26H,12H2,(H,23,27)
InChIKeyITLAYRCFKCDCPE-UHFFFAOYSA-N
XLogP3.55
TPSA164.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.89
LogP ≤ 53.55
H-Bond Donors ≤ 53
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-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864641
[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4848891
potassium 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate
CID 23670809
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3969674
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7787669
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-hydroxybenzoate
CID 4615774
[2-(2,3-dichloroanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525418
2-(2-chlorophenoxy)-N-(2-nitrophenyl)acetamide
CID 2903228

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate (CID 3907213) is [2-(2-nitroanilino)-2-oxoethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate is O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate?
The InChIKey is ITLAYRCFKCDCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O8S/c22-15-5-1-2-6-16(15)24-34(31,32)13-9-10-19(26)14(11-13)21(28)33-12-20(27)23-17-7-3-4-8-18(17)25(29)30/h1-11,24,26H,12H2,(H,23,27).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate?
[2-(2-nitroanilino)-2-oxoethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate has a molecular weight of 505.89 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate is sourced from PubChem (CID 3907213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).