4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine

C13H18N2O4S — CID 110738697

IUPAC4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
SMILESCC1(C)CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H18N2O4S/c1-13(2)6-8-14(9-7-13)20(18,19)12-5-3-4-11(10-12)15(16)17/h3-5,10H,6-9H2,1-2H3
InChIKeyXWVSDNWIRAMURR-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.41
Rot. Bonds3

About 4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine

4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine (PubChem CID 110738697) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
PubChem CID110738697
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
SMILESCC1(C)CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H18N2O4S/c1-13(2)6-8-14(9-7-13)20(18,19)12-5-3-4-11(10-12)15(16)17/h3-5,10H,6-9H2,1-2H3
InChIKeyXWVSDNWIRAMURR-UHFFFAOYSA-N
XLogP2.41
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile
CID 104626572
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine
CID 82847121
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 5301615
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine?
The IUPAC name of 4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine (CID 110738697) is 4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for 4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for 4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine is CC1(C)CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine?
The InChIKey is XWVSDNWIRAMURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-13(2)6-8-14(9-7-13)20(18,19)12-5-3-4-11(10-12)15(16)17/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine?
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine has a molecular weight of 298.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 110738697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).