3-ethyl-1-[(6-nitro-3-pyridinyl)sulfonyl]piperidin-4-one

C12H15N3O5S — CID 114508567

IUPAC3-ethyl-1-[(6-nitro-3-pyridinyl)sulfonyl]piperidin-4-one
SMILESCCC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])nc2)CCC1=O
InChIInChI=1S/C12H15N3O5S/c1-2-9-8-14(6-5-11(9)16)21(19,20)10-3-4-12(13-7-10)15(17)18/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyDMNMURCIUOMULF-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.98
Rot. Bonds4

About 3-ethyl-1-[(6-nitro-3-pyridinyl)sulfonyl]piperidin-4-one

3-ethyl-1-[(6-nitro-3-pyridinyl)sulfonyl]piperidin-4-one (PubChem CID 114508567) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-ethyl-1-[(6-nitro-3-pyridinyl)sulfonyl]piperidin-4-one.

Molecular Properties

Compound Name3-ethyl-1-[(6-nitro-3-pyridinyl)sulfonyl]piperidin-4-one
PubChem CID114508567
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name3-ethyl-1-[(6-nitro-3-pyridinyl)sulfonyl]piperidin-4-one
SMILESCCC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])nc2)CCC1=O
InChIInChI=1S/C12H15N3O5S/c1-2-9-8-14(6-5-11(9)16)21(19,20)10-3-4-12(13-7-10)15(17)18/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyDMNMURCIUOMULF-UHFFFAOYSA-N
XLogP0.98
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-ethyl-1-[(6-nitro-3-pyridinyl)sulfonyl]piperidin-4-one 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

3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one
CID 114508484
3-ethyl-1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-one
CID 114508574
4-methyl-1-[(6-nitro-3-pyridinyl)sulfonyl]piperidin-4-ol
CID 81102850
1-(2-chloro-5-fluorophenyl)sulfonyl-3-ethylpiperidin-4-one
CID 105400243
tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 167374586
5-(3-ethyl-4-oxopiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 106272217
3-ethyl-1-(2-methyl-1-propylimidazol-4-yl)sulfonylpiperidin-4-one
CID 114508593
[1-[(6-nitro-3-pyridinyl)sulfonyl]azepan-2-yl]methanol
CID 116636739
3-ethyl-1-(4-methylsulfonylphenyl)piperidin-4-one
CID 121456160
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-ethylpiperidin-4-one
CID 114508506
3-ethyl-1-(2-methylsulfonylethylsulfonyl)piperidin-4-one
CID 114508541
1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-one
CID 69088398

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(6-nitro-3-pyridinyl)sulfonyl]piperidin-4-one?
The IUPAC name of 3-ethyl-1-[(6-nitro-3-pyridinyl)sulfonyl]piperidin-4-one (CID 114508567) is 3-ethyl-1-[(6-nitro-3-pyridinyl)sulfonyl]piperidin-4-one.
What is the SMILES notation for 3-ethyl-1-[(6-nitro-3-pyridinyl)sulfonyl]piperidin-4-one?
The canonical SMILES for 3-ethyl-1-[(6-nitro-3-pyridinyl)sulfonyl]piperidin-4-one is CCC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])nc2)CCC1=O.
What is the InChIKey of 3-ethyl-1-[(6-nitro-3-pyridinyl)sulfonyl]piperidin-4-one?
The InChIKey is DMNMURCIUOMULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-2-9-8-14(6-5-11(9)16)21(19,20)10-3-4-12(13-7-10)15(17)18/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of 3-ethyl-1-[(6-nitro-3-pyridinyl)sulfonyl]piperidin-4-one?
3-ethyl-1-[(6-nitro-3-pyridinyl)sulfonyl]piperidin-4-one has a molecular weight of 313.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(6-nitro-3-pyridinyl)sulfonyl]piperidin-4-one is sourced from PubChem (CID 114508567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).