4-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine

C13H18N2O4S — CID 3126364

IUPAC4-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C13H18N2O4S/c1-10-5-7-14(8-6-10)20(18,19)13-9-12(15(16)17)4-3-11(13)2/h3-4,9-10H,5-8H2,1-2H3
InChIKeyIVMKBUKGIAQJNU-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.32
Rot. Bonds3

About 4-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine

4-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine (PubChem CID 3126364) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine
PubChem CID3126364
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C13H18N2O4S/c1-10-5-7-14(8-6-10)20(18,19)13-9-12(15(16)17)4-3-11(13)2/h3-4,9-10H,5-8H2,1-2H3
InChIKeyIVMKBUKGIAQJNU-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine?
The IUPAC name of 4-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine (CID 3126364) is 4-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for 4-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for 4-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of 4-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine?
The InChIKey is IVMKBUKGIAQJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10-5-7-14(8-6-10)20(18,19)13-9-12(15(16)17)4-3-11(13)2/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 4-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine?
4-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine has a molecular weight of 298.36 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 3126364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).