[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

C21H23N3O8S — CID 55313696

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H23N3O8S/c1-31-19-13-16(24(27)28)8-9-18(19)22-20(25)14-32-21(26)15-6-5-7-17(12-15)33(29,30)23-10-3-2-4-11-23/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,22,25)
InChIKeyKZYJPQRMHJGXQX-UHFFFAOYSA-N
MW477.50 g/mol
LogP2.57
Rot. Bonds8

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 55313696) has the molecular formula C21H23N3O8S and a molecular weight of 477.50 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID55313696
Molecular FormulaC21H23N3O8S
Molecular Weight477.50 g/mol
Exact Mass477.12
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H23N3O8S/c1-31-19-13-16(24(27)28)8-9-18(19)22-20(25)14-32-21(26)15-6-5-7-17(12-15)33(29,30)23-10-3-2-4-11-23/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,22,25)
InChIKeyKZYJPQRMHJGXQX-UHFFFAOYSA-N
XLogP2.57
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 52.57
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-methoxy-4-nitroanilino)-2-oxoethyl] 3-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-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545234
N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 1300430
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 3277103
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55316026
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904991
[2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545175
[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511296
[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981318
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 42969801
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802573

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (CID 55313696) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is KZYJPQRMHJGXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O8S/c1-31-19-13-16(24(27)28)8-9-18(19)22-20(25)14-32-21(26)15-6-5-7-17(12-15)33(29,30)23-10-3-2-4-11-23/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,22,25).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 477.50 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 55313696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).