4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile

C13H15N3O4S — CID 104626572

IUPAC4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile
SMILESCC1(C#N)CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H15N3O4S/c1-13(10-14)5-7-15(8-6-13)21(19,20)12-4-2-3-11(9-12)16(17)18/h2-4,9H,5-8H2,1H3
InChIKeyIUDIQPNGWGGSFG-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.91
Rot. Bonds3

About 4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile

4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile (PubChem CID 104626572) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile
PubChem CID104626572
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile
SMILESCC1(C#N)CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H15N3O4S/c1-13(10-14)5-7-15(8-6-13)21(19,20)12-4-2-3-11(9-12)16(17)18/h2-4,9H,5-8H2,1H3
InChIKeyIUDIQPNGWGGSFG-UHFFFAOYSA-N
XLogP1.91
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile
CID 103990292
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 5301615
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
CID 56584036

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile?
The IUPAC name of 4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile (CID 104626572) is 4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile?
The canonical SMILES for 4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile is CC1(C#N)CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile?
The InChIKey is IUDIQPNGWGGSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-13(10-14)5-7-15(8-6-13)21(19,20)12-4-2-3-11(9-12)16(17)18/h2-4,9H,5-8H2,1H3.
What are the key properties of 4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile?
4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile has a molecular weight of 309.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile is sourced from PubChem (CID 104626572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).