ethyl 4-[(3-nitrophenyl)sulfonylhydrazinylidene]piperidine-1-carboxylate

C14H18N4O6S — CID 4121074

IUPACethyl 4-[(3-nitrophenyl)sulfonylhydrazinylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H18N4O6S/c1-2-24-14(19)17-8-6-11(7-9-17)15-16-25(22,23)13-5-3-4-12(10-13)18(20)21/h3-5,10,16H,2,6-9H2,1H3
InChIKeyRXMTZVJNCGMEAO-UHFFFAOYSA-N
MW370.39 g/mol
LogP1.48
Rot. Bonds5

About ethyl 4-[(3-nitrophenyl)sulfonylhydrazinylidene]piperidine-1-carboxylate

ethyl 4-[(3-nitrophenyl)sulfonylhydrazinylidene]piperidine-1-carboxylate (PubChem CID 4121074) has the molecular formula C14H18N4O6S and a molecular weight of 370.39 g/mol. Its IUPAC name is ethyl 4-[(3-nitrophenyl)sulfonylhydrazinylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-nitrophenyl)sulfonylhydrazinylidene]piperidine-1-carboxylate
PubChem CID4121074
Molecular FormulaC14H18N4O6S
Molecular Weight370.39 g/mol
Exact Mass370.09
IUPAC Nameethyl 4-[(3-nitrophenyl)sulfonylhydrazinylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H18N4O6S/c1-2-24-14(19)17-8-6-11(7-9-17)15-16-25(22,23)13-5-3-4-12(10-13)18(20)21/h3-5,10,16H,2,6-9H2,1H3
InChIKeyRXMTZVJNCGMEAO-UHFFFAOYSA-N
XLogP1.48
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-nitrophenyl)sulfonylhydrazinylidene]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-nitrophenyl)sulfonylhydrazinylidene]piperidine-1-carboxylate (CID 4121074) is ethyl 4-[(3-nitrophenyl)sulfonylhydrazinylidene]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-nitrophenyl)sulfonylhydrazinylidene]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-nitrophenyl)sulfonylhydrazinylidene]piperidine-1-carboxylate is CCOC(=O)N1CCC(=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of ethyl 4-[(3-nitrophenyl)sulfonylhydrazinylidene]piperidine-1-carboxylate?
The InChIKey is RXMTZVJNCGMEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O6S/c1-2-24-14(19)17-8-6-11(7-9-17)15-16-25(22,23)13-5-3-4-12(10-13)18(20)21/h3-5,10,16H,2,6-9H2,1H3.
What are the key properties of ethyl 4-[(3-nitrophenyl)sulfonylhydrazinylidene]piperidine-1-carboxylate?
ethyl 4-[(3-nitrophenyl)sulfonylhydrazinylidene]piperidine-1-carboxylate has a molecular weight of 370.39 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-nitrophenyl)sulfonylhydrazinylidene]piperidine-1-carboxylate is sourced from PubChem (CID 4121074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).