[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate

C15H12ClN3O7S — CID 5065869

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C15H12ClN3O7S/c16-13-6-3-10(19(22)23)7-12(13)15(21)26-8-14(20)18-9-1-4-11(5-2-9)27(17,24)25/h1-7H,8H2,(H,18,20)(H2,17,24,25)
InChIKeyKSMIYTOMXFFDST-UHFFFAOYSA-N
MW413.80 g/mol
LogP1.69
Rot. Bonds6

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate (PubChem CID 5065869) has the molecular formula C15H12ClN3O7S and a molecular weight of 413.80 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate
PubChem CID5065869
Molecular FormulaC15H12ClN3O7S
Molecular Weight413.80 g/mol
Exact Mass413.01
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C15H12ClN3O7S/c16-13-6-3-10(19(22)23)7-12(13)15(21)26-8-14(20)18-9-1-4-11(5-2-9)27(17,24)25/h1-7H,8H2,(H,18,20)(H2,17,24,25)
InChIKeyKSMIYTOMXFFDST-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'}

Analyze [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631379
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631426
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631464
[2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994064
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616550
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate
CID 2616621
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994120
2-chloro-4-nitro-N-(4-sulfamoylphenyl)benzamide
CID 1350235
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate
CID 42985637
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990288

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate (CID 5065869) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate is NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is KSMIYTOMXFFDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O7S/c16-13-6-3-10(19(22)23)7-12(13)15(21)26-8-14(20)18-9-1-4-11(5-2-9)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] 2-chloro-5-nitrobenzoate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-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] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 5065869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).