[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate

C21H13Cl3FN3O7S — CID 25042540

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)c(Cl)cc1Cl)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H13Cl3FN3O7S/c22-15-6-5-13(28(31)32)7-18(15)26-20(29)10-35-21(30)14-8-19(17(24)9-16(14)23)36(33,34)27-12-3-1-11(25)2-4-12/h1-9,27H,10H2,(H,26,29)
InChIKeyGLSKSVDQXXAKAW-UHFFFAOYSA-N
MW576.77 g/mol
LogP5.29
Rot. Bonds8

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate (PubChem CID 25042540) has the molecular formula C21H13Cl3FN3O7S and a molecular weight of 576.77 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
PubChem CID25042540
Molecular FormulaC21H13Cl3FN3O7S
Molecular Weight576.77 g/mol
Exact Mass574.95
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)c(Cl)cc1Cl)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H13Cl3FN3O7S/c22-15-6-5-13(28(31)32)7-18(15)26-20(29)10-35-21(30)14-8-19(17(24)9-16(14)23)36(33,34)27-12-3-1-11(25)2-4-12/h1-9,27H,10H2,(H,26,29)
InChIKeyGLSKSVDQXXAKAW-UHFFFAOYSA-N
XLogP5.29
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.77
LogP ≤ 55.29
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-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349904
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630963
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630965
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631464
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616418
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate
CID 5065869
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990288
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631426
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
CID 55665491
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2466626
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149076
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate (CID 25042540) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate is O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)c(Cl)cc1Cl)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?
The InChIKey is GLSKSVDQXXAKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3FN3O7S/c22-15-6-5-13(28(31)32)7-18(15)26-20(29)10-35-21(30)14-8-19(17(24)9-16(14)23)36(33,34)27-12-3-1-11(25)2-4-12/h1-9,27H,10H2,(H,26,29).
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 576.77 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25042540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).