[2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate

C17H20ClN3O7S — CID 3393972

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESC=CCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C17H20ClN3O7S/c1-2-7-19-16(22)11-28-17(23)12-5-8-20(9-6-12)29(26,27)15-10-13(21(24)25)3-4-14(15)18/h2-4,10,12H,1,5-9,11H2,(H,19,22)
InChIKeyADYFYULIRMEVNJ-UHFFFAOYSA-N
MW445.88 g/mol
LogP1.49
Rot. Bonds8

About [2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate

[2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 3393972) has the molecular formula C17H20ClN3O7S and a molecular weight of 445.88 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID3393972
Molecular FormulaC17H20ClN3O7S
Molecular Weight445.88 g/mol
Exact Mass445.07
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESC=CCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C17H20ClN3O7S/c1-2-7-19-16(22)11-28-17(23)12-5-8-20(9-6-12)29(26,27)15-10-13(21(24)25)3-4-14(15)18/h2-4,10,12H,1,5-9,11H2,(H,19,22)
InChIKeyADYFYULIRMEVNJ-UHFFFAOYSA-N
XLogP1.49
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 [2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate (CID 3393972) is [2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate is C=CCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is ADYFYULIRMEVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O7S/c1-2-7-19-16(22)11-28-17(23)12-5-8-20(9-6-12)29(26,27)15-10-13(21(24)25)3-4-14(15)18/h2-4,10,12H,1,5-9,11H2,(H,19,22).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
[2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 445.88 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 3393972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).