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

C12H16N2O4S — CID 2836742

IUPAC1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4S/c1-10-5-6-11(9-12(10)14(15)16)19(17,18)13-7-3-2-4-8-13/h5-6,9H,2-4,7-8H2,1H3
InChIKeyPCGFEOXSDDGDMG-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.08
Rot. Bonds3

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

1-(4-methyl-3-nitrophenyl)sulfonylpiperidine (PubChem CID 2836742) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
PubChem CID2836742
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4S/c1-10-5-6-11(9-12(10)14(15)16)19(17,18)13-7-3-2-4-8-13/h5-6,9H,2-4,7-8H2,1H3
InChIKeyPCGFEOXSDDGDMG-UHFFFAOYSA-N
XLogP2.08
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.08
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

N,N,2-trimethyl-5-nitrobenzenesulfonamide
CID 2921148
2-Methyl-1-(4-nitrophenylsulfonyl)piperidine
CID 2842827
1-(3-Nitrophenylsulfonyl)piperidine
CID 300664
2-Ethyl-1-[(4-nitrophenyl)sulfonyl]piperidine
CID 2787058
1-[(4-Methyl-3-nitrophenyl)sulfonyl]piperidine-4-carboxamide
CID 2836756
3-Methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 3107289
4-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-3-nitrobenzenesulfonamide
CID 9679204
2-Ethyl-1-[(2-nitrophenyl)sulfonyl]piperidine
CID 622835
1-Methyl-2-[(4-methylpiperidyl)sulfonyl]-4-nitrobenzene
CID 3126364
4-Methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 2842628
4-Methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779388
N-benzyl-N-methyl-2-nitrobenzenesulfonamide
CID 818671

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine (CID 2836742) is 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine?
The InChIKey is PCGFEOXSDDGDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-10-5-6-11(9-12(10)14(15)16)19(17,18)13-7-3-2-4-8-13/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine?
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine has a molecular weight of 284.34 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 2836742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).