[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-2-nitrobenzoate

C15H12ClN3O7S — CID 2491221

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-2-nitrobenzoate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12ClN3O7S/c16-9-1-6-12(13(7-9)19(22)23)15(21)26-8-14(20)18-10-2-4-11(5-3-10)27(17,24)25/h1-7H,8H2,(H,18,20)(H2,17,24,25)
InChIKeyWHJKAYLECAWDDG-UHFFFAOYSA-N
MW413.80 g/mol
LogP1.69
Rot. Bonds6

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-2-nitrobenzoate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-2-nitrobenzoate (PubChem CID 2491221) has the molecular formula C15H12ClN3O7S and a molecular weight of 413.80 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-2-nitrobenzoate
PubChem CID2491221
Molecular FormulaC15H12ClN3O7S
Molecular Weight413.80 g/mol
Exact Mass413.01
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-2-nitrobenzoate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12ClN3O7S/c16-9-1-6-12(13(7-9)19(22)23)15(21)26-8-14(20)18-10-2-4-11(5-3-10)27(17,24)25/h1-7H,8H2,(H,18,20)(H2,17,24,25)
InChIKeyWHJKAYLECAWDDG-UHFFFAOYSA-N
XLogP1.69
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.80
LogP ≤ 51.69
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-(Aminosulfonyl)phenyl]amino}-2-oxoethyl 2-(propionylamino)benzoate
CID 2190341
[2-(4-Methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2352379
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-chlorobenzoate
CID 4097006
[2-(4-Chloro-2-nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 4211487
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate
CID 5065869
(2-Benzamido-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 7851946
Ethyl 2-{[4-chloro-3-(4-morpholinylsulfonyl)benzoyl]amino}benzoate
CID 2956309
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate
CID 3987525
[2-(2-Nitroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 4535791
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate
CID 2454503
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 3-chlorobenzoate
CID 2488904
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-4,5-difluorobenzoate
CID 2389414

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-2-nitrobenzoate (CID 2491221) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-2-nitrobenzoate is NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-2-nitrobenzoate?
The InChIKey is WHJKAYLECAWDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O7S/c16-9-1-6-12(13(7-9)19(22)23)15(21)26-8-14(20)18-10-2-4-11(5-3-10)27(17,24)25/h1-7H,8H2,(H,18,20)(H2,17,24,25).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-2-nitrobenzoate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-2-nitrobenzoate has a molecular weight of 413.80 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 2491221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).