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

C13H16N2O5S — CID 114500124

IUPAC3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(=O)C(C)C1
InChIInChI=1S/C13H16N2O5S/c1-9-8-14(7-6-12(9)16)21(19,20)13-5-3-4-11(10(13)2)15(17)18/h3-5,9H,6-8H2,1-2H3
InChIKeyZOGWXIZZSJSBHI-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.50
Rot. Bonds3

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

3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one (PubChem CID 114500124) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one
PubChem CID114500124
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(=O)C(C)C1
InChIInChI=1S/C13H16N2O5S/c1-9-8-14(7-6-12(9)16)21(19,20)13-5-3-4-11(10(13)2)15(17)18/h3-5,9H,6-8H2,1-2H3
InChIKeyZOGWXIZZSJSBHI-UHFFFAOYSA-N
XLogP1.50
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.50
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

4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982077
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 103896782
(3R)-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 66291461
2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine
CID 42950856
(3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one
CID 99786942
(3R,5E)-5-benzylidene-3-methyl-1-(2-nitrophenyl)sulfonylazepan-4-one
CID 177433578
2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 35288166
3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one
CID 114508484
3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one
CID 63363150
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605350
2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile
CID 114500080

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one?
The IUPAC name of 3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one (CID 114500124) is 3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one.
What is the SMILES notation for 3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one?
The canonical SMILES for 3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(=O)C(C)C1.
What is the InChIKey of 3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one?
The InChIKey is ZOGWXIZZSJSBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-9-8-14(7-6-12(9)16)21(19,20)13-5-3-4-11(10(13)2)15(17)18/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one?
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one has a molecular weight of 312.35 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one is sourced from PubChem (CID 114500124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).