1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde

C13H16N2O5S — CID 63845195

IUPAC1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCC(C=O)CC1
InChIInChI=1S/C13H16N2O5S/c1-10-3-2-4-12(15(17)18)13(10)21(19,20)14-7-5-11(9-16)6-8-14/h2-4,9,11H,5-8H2,1H3
InChIKeyJSDUYYHVFMVWKM-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.50
Rot. Bonds4

About 1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde

1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde (PubChem CID 63845195) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
PubChem CID63845195
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCC(C=O)CC1
InChIInChI=1S/C13H16N2O5S/c1-10-3-2-4-12(15(17)18)13(10)21(19,20)14-7-5-11(9-16)6-8-14/h2-4,9,11H,5-8H2,1H3
InChIKeyJSDUYYHVFMVWKM-UHFFFAOYSA-N
XLogP1.50
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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': '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-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959318
(3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115302171
(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962817
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
5-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxylic acid
CID 155962571
1-(2-methyl-6-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 55908855
3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine
CID 107070815
1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 115993800
N-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide
CID 47075501
5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine
CID 79994162
2-(2-methyl-6-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120584002
1-(2-chloro-6-nitrophenyl)sulfonylazepane
CID 47952505

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde?
The IUPAC name of 1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde (CID 63845195) is 1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde.
What is the SMILES notation for 1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde?
The canonical SMILES for 1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCC(C=O)CC1.
What is the InChIKey of 1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde?
The InChIKey is JSDUYYHVFMVWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-10-3-2-4-12(15(17)18)13(10)21(19,20)14-7-5-11(9-16)6-8-14/h2-4,9,11H,5-8H2,1H3.
What are the key properties of 1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde?
1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde has a molecular weight of 312.35 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde is sourced from PubChem (CID 63845195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).