1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde

C12H13FN2O5S — CID 115993800

IUPAC1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
SMILESO=CC1CCN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H13FN2O5S/c13-10-2-1-3-11(12(10)15(17)18)21(19,20)14-6-4-9(8-16)5-7-14/h1-3,8-9H,4-7H2
InChIKeyZEVUQNPJLGVXBA-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.33
Rot. Bonds4

About 1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde

1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde (PubChem CID 115993800) has the molecular formula C12H13FN2O5S and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
PubChem CID115993800
Molecular FormulaC12H13FN2O5S
Molecular Weight316.31 g/mol
Exact Mass316.05
IUPAC Name1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
SMILESO=CC1CCN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H13FN2O5S/c13-10-2-1-3-11(12(10)15(17)18)21(19,20)14-6-4-9(8-16)5-7-14/h1-3,8-9H,4-7H2
InChIKeyZEVUQNPJLGVXBA-UHFFFAOYSA-N
XLogP1.33
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.33
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-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidine
CID 47261344
4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine
CID 47331572
1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 115752373
1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583021
4-(3-fluoro-2-nitrophenyl)sulfonylpiperazin-2-one
CID 47261545
1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine
CID 112695664
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63844683
(2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
CID 104967306
1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845195
(3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 103956192
1-(3-fluoro-2-nitrophenyl)sulfonyl-3-propan-2-ylazetidin-3-ol
CID 115993146

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde?
The IUPAC name of 1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde (CID 115993800) is 1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde.
What is the SMILES notation for 1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde?
The canonical SMILES for 1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde is O=CC1CCN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde?
The InChIKey is ZEVUQNPJLGVXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5S/c13-10-2-1-3-11(12(10)15(17)18)21(19,20)14-6-4-9(8-16)5-7-14/h1-3,8-9H,4-7H2.
What are the key properties of 1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde?
1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde has a molecular weight of 316.31 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde is sourced from PubChem (CID 115993800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).