[2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate

C18H16N4O7S — CID 18277256

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H16N4O7S/c19-10-1-11-20-30(27,28)16-8-2-13(3-9-16)18(24)29-12-17(23)21-14-4-6-15(7-5-14)22(25)26/h2-9,20H,1,11-12H2,(H,21,23)
InChIKeyIMHTYAUDNJDRRU-UHFFFAOYSA-N
MW432.41 g/mol
LogP1.58
Rot. Bonds9

About [2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate

[2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate (PubChem CID 18277256) has the molecular formula C18H16N4O7S and a molecular weight of 432.41 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
PubChem CID18277256
Molecular FormulaC18H16N4O7S
Molecular Weight432.41 g/mol
Exact Mass432.07
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H16N4O7S/c19-10-1-11-20-30(27,28)16-8-2-13(3-9-16)18(24)29-12-17(23)21-14-4-6-15(7-5-14)22(25)26/h2-9,20H,1,11-12H2,(H,21,23)
InChIKeyIMHTYAUDNJDRRU-UHFFFAOYSA-N
XLogP1.58
TPSA168.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8632755
2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530923
propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate
CID 7859404
[2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4255164
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8509036
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
(2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7578759
(3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490614
[2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42967904
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8632761
[2-(4-fluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828175
[(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8509084

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate (CID 18277256) is [2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate is N#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The InChIKey is IMHTYAUDNJDRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O7S/c19-10-1-11-20-30(27,28)16-8-2-13(3-9-16)18(24)29-12-17(23)21-14-4-6-15(7-5-14)22(25)26/h2-9,20H,1,11-12H2,(H,21,23).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
[2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate has a molecular weight of 432.41 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate is sourced from PubChem (CID 18277256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).