3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one

C13H16N2O5S — CID 114508484

IUPAC3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one
SMILESCCC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCC1=O
InChIInChI=1S/C13H16N2O5S/c1-2-10-9-14(8-7-12(10)16)21(19,20)13-6-4-3-5-11(13)15(17)18/h3-6,10H,2,7-9H2,1H3
InChIKeyYQFMWVRWEYJQTC-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.58
Rot. Bonds4

About 3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one

3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one (PubChem CID 114508484) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one
PubChem CID114508484
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one
SMILESCCC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCC1=O
InChIInChI=1S/C13H16N2O5S/c1-2-10-9-14(8-7-12(10)16)21(19,20)13-6-4-3-5-11(13)15(17)18/h3-6,10H,2,7-9H2,1H3
InChIKeyYQFMWVRWEYJQTC-UHFFFAOYSA-N
XLogP1.58
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one
CID 114500124
3-ethyl-1-[(6-nitro-3-pyridinyl)sulfonyl]piperidin-4-one
CID 114508567
3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one
CID 63600532
3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119981791
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
(3R,5E)-5-benzylidene-3-methyl-1-(2-nitrophenyl)sulfonylazepan-4-one
CID 177433578
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid
CID 171154767
N-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide
CID 143174100

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one?
The IUPAC name of 3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one (CID 114508484) is 3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one.
What is the SMILES notation for 3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one?
The canonical SMILES for 3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one is CCC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCC1=O.
What is the InChIKey of 3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one?
The InChIKey is YQFMWVRWEYJQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-2-10-9-14(8-7-12(10)16)21(19,20)13-6-4-3-5-11(13)15(17)18/h3-6,10H,2,7-9H2,1H3.
What are the key properties of 3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one?
3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one has a molecular weight of 312.35 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one is sourced from PubChem (CID 114508484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).