[1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate

C16H21N3O7S — CID 16962259

IUPAC[1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(C)(=O)=O)CC1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O7S/c1-11(15(20)17-13-5-3-4-6-14(13)19(22)23)26-16(21)12-7-9-18(10-8-12)27(2,24)25/h3-6,11-12H,7-10H2,1-2H3,(H,17,20)
InChIKeyABLNPZBBNSOXSI-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.14
Rot. Bonds6

About [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate

[1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate (PubChem CID 16962259) has the molecular formula C16H21N3O7S and a molecular weight of 399.43 g/mol. Its IUPAC name is [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
PubChem CID16962259
Molecular FormulaC16H21N3O7S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(C)(=O)=O)CC1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O7S/c1-11(15(20)17-13-5-3-4-6-14(13)19(22)23)26-16(21)12-7-9-18(10-8-12)27(2,24)25/h3-6,11-12H,7-10H2,1-2H3,(H,17,20)
InChIKeyABLNPZBBNSOXSI-UHFFFAOYSA-N
XLogP1.14
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.14
H-Bond Donors ≤ 51
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 [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate 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

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 7717359
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
CID 41308558
[1-(4-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16962258
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
CID 55506118
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635300
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7533281
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725037
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7459363
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420345
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate
CID 55326441
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 30016058
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclohexylpropanoate
CID 7840768

Frequently Asked Questions

What is the IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate (CID 16962259) is [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate is CC(OC(=O)C1CCN(S(C)(=O)=O)CC1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is ABLNPZBBNSOXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O7S/c1-11(15(20)17-13-5-3-4-6-14(13)19(22)23)26-16(21)12-7-9-18(10-8-12)27(2,24)25/h3-6,11-12H,7-10H2,1-2H3,(H,17,20).
What are the key properties of [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate?
[1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 399.43 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 16962259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).