1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one

C12H14N2O5S — CID 43386168

IUPAC1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
SMILESCS(=O)(=O)c1ccc(N2CCC(=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5S/c1-20(18,19)10-2-3-11(12(8-10)14(16)17)13-6-4-9(15)5-7-13/h2-3,8H,4-7H2,1H3
InChIKeyWPCWTWQDFQILKG-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.17
Rot. Bonds3

About 1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one

1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one (PubChem CID 43386168) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one.

Molecular Properties

Compound Name1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
PubChem CID43386168
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
SMILESCS(=O)(=O)c1ccc(N2CCC(=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5S/c1-20(18,19)10-2-3-11(12(8-10)14(16)17)13-6-4-9(15)5-7-13/h2-3,8H,4-7H2,1H3
InChIKeyWPCWTWQDFQILKG-UHFFFAOYSA-N
XLogP1.17
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.17
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'}

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Related Compounds

1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 51542129
4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol
CID 36730015
(1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 119692076
(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478607
1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
CID 133286645
1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 30645578

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one?
The IUPAC name of 1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one (CID 43386168) is 1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one.
What is the SMILES notation for 1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one?
The canonical SMILES for 1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one is CS(=O)(=O)c1ccc(N2CCC(=O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one?
The InChIKey is WPCWTWQDFQILKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-20(18,19)10-2-3-11(12(8-10)14(16)17)13-6-4-9(15)5-7-13/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one?
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one has a molecular weight of 298.32 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one is sourced from PubChem (CID 43386168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).