4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine

C12H16N2O6S2 — CID 90585229

IUPAC4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
SMILESCS(=O)(=O)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16N2O6S2/c1-21(17,18)10-6-8-13(9-7-10)22(19,20)12-5-3-2-4-11(12)14(15)16/h2-5,10H,6-9H2,1H3
InChIKeyKVMDHCIOJGBAHF-UHFFFAOYSA-N
MW348.40 g/mol
LogP0.79
Rot. Bonds4

About 4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine

4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine (PubChem CID 90585229) has the molecular formula C12H16N2O6S2 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
PubChem CID90585229
Molecular FormulaC12H16N2O6S2
Molecular Weight348.40 g/mol
Exact Mass348.04
IUPAC Name4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
SMILESCS(=O)(=O)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16N2O6S2/c1-21(17,18)10-6-8-13(9-7-10)22(19,20)12-5-3-2-4-11(12)14(15)16/h2-5,10H,6-9H2,1H3
InChIKeyKVMDHCIOJGBAHF-UHFFFAOYSA-N
XLogP0.79
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.79
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-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251
1-(2-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 701155
1-(2-nitrophenyl)sulfonyl-4-thiophen-3-ylpiperidine
CID 90522461
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939
1-(2-nitrophenyl)sulfonyl-1,5-diazocane
CID 121014557
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2063878
(4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 90585114

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine?
The IUPAC name of 4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine (CID 90585229) is 4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for 4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for 4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine is CS(=O)(=O)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine?
The InChIKey is KVMDHCIOJGBAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S2/c1-21(17,18)10-6-8-13(9-7-10)22(19,20)12-5-3-2-4-11(12)14(15)16/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine?
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine has a molecular weight of 348.40 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 90585229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).