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

C12H14N2O5S — CID 63845539

IUPAC1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
SMILESO=CC1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14N2O5S/c15-9-10-5-7-13(8-6-10)20(18,19)12-4-2-1-3-11(12)14(16)17/h1-4,9-10H,5-8H2
InChIKeyMPAFRZWWOZEUJZ-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.19
Rot. Bonds4

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

1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde (PubChem CID 63845539) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
PubChem CID63845539
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
SMILESO=CC1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14N2O5S/c15-9-10-5-7-13(8-6-10)20(18,19)12-4-2-1-3-11(12)14(16)17/h1-4,9-10H,5-8H2
InChIKeyMPAFRZWWOZEUJZ-UHFFFAOYSA-N
XLogP1.19
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 115993800
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845195
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
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
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
1-(2-bicyclo[2.2.1]heptanyl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 2902607
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 6359787

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde?
The IUPAC name of 1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde (CID 63845539) is 1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde.
What is the SMILES notation for 1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde?
The canonical SMILES for 1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde is O=CC1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde?
The InChIKey is MPAFRZWWOZEUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c15-9-10-5-7-13(8-6-10)20(18,19)12-4-2-1-3-11(12)14(16)17/h1-4,9-10H,5-8H2.
What are the key properties of 1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde?
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde has a molecular weight of 298.32 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde is sourced from PubChem (CID 63845539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).