[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

C21H20N4O7S — CID 3277103

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H20N4O7S/c22-13-16-12-17(25(28)29)6-9-19(16)23-20(26)14-32-21(27)15-4-7-18(8-5-15)33(30,31)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,14H2,(H,23,26)
InChIKeyLAXZOPCFKRDFGY-UHFFFAOYSA-N
MW472.48 g/mol
LogP2.44
Rot. Bonds7

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 3277103) has the molecular formula C21H20N4O7S and a molecular weight of 472.48 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID3277103
Molecular FormulaC21H20N4O7S
Molecular Weight472.48 g/mol
Exact Mass472.11
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H20N4O7S/c22-13-16-12-17(25(28)29)6-9-19(16)23-20(26)14-32-21(27)15-4-7-18(8-5-15)33(30,31)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,14H2,(H,23,26)
InChIKeyLAXZOPCFKRDFGY-UHFFFAOYSA-N
XLogP2.44
TPSA159.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate 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-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904991
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3973412
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545234
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 55313696
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7889746
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2556896
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-cyanobenzoate
CID 2431129
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698532
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate
CID 2616621
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553858

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (CID 3277103) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is LAXZOPCFKRDFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O7S/c22-13-16-12-17(25(28)29)6-9-19(16)23-20(26)14-32-21(27)15-4-7-18(8-5-15)33(30,31)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,14H2,(H,23,26).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 472.48 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3277103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).