[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate

C16H15N3O7S — CID 4001820

IUPAC[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O7S/c1-10-7-11(5-6-14(10)19(22)23)16(21)26-9-15(20)18-12-3-2-4-13(8-12)27(17,24)25/h2-8H,9H2,1H3,(H,18,20)(H2,17,24,25)
InChIKeyLQUUDELEFLIUTR-UHFFFAOYSA-N
MW393.38 g/mol
LogP1.35
Rot. Bonds6

About [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate

[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate (PubChem CID 4001820) has the molecular formula C16H15N3O7S and a molecular weight of 393.38 g/mol. Its IUPAC name is [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate
PubChem CID4001820
Molecular FormulaC16H15N3O7S
Molecular Weight393.38 g/mol
Exact Mass393.06
IUPAC Name[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O7S/c1-10-7-11(5-6-14(10)19(22)23)16(21)26-9-15(20)18-12-3-2-4-13(8-12)27(17,24)25/h2-8H,9H2,1H3,(H,18,20)(H2,17,24,25)
InChIKeyLQUUDELEFLIUTR-UHFFFAOYSA-N
XLogP1.35
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 51.35
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-oxo-2-(3-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate
CID 3987525
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-nitrobenzoate
CID 42962839
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methyl-4-nitrobenzoate
CID 8013523
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7833585
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607747
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8509963
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2662068
[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-propan-2-yloxybenzoate
CID 7193300
2-(5-fluoro-2-nitrophenoxy)-N-(3-sulfamoylphenyl)acetamide
CID 7846097
[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-ethoxy-4-methoxybenzoate
CID 7903326
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate (CID 4001820) is [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is LQUUDELEFLIUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O7S/c1-10-7-11(5-6-14(10)19(22)23)16(21)26-9-15(20)18-12-3-2-4-13(8-12)27(17,24)25/h2-8H,9H2,1H3,(H,18,20)(H2,17,24,25).
What are the key properties of [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate?
[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 393.38 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 4001820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).