4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine

C13H18N2O4S — CID 35295727

IUPAC4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C13H18N2O4S/c1-10-6-8-14(9-7-10)20(18,19)13-5-3-4-12(11(13)2)15(16)17/h3-5,10H,6-9H2,1-2H3
InChIKeyHDBZSPZWWQVWNJ-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.32
Rot. Bonds3

About 4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine

4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine (PubChem CID 35295727) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
PubChem CID35295727
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C13H18N2O4S/c1-10-6-8-14(9-7-10)20(18,19)13-5-3-4-12(11(13)2)15(16)17/h3-5,10H,6-9H2,1-2H3
InChIKeyHDBZSPZWWQVWNJ-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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Related Compounds

[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605350
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 103896782
(3R)-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 66291461
4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 46573482
N-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide
CID 39659066
N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990524
2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine
CID 42950856
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one
CID 114500124
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982077
3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992677
1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine
CID 47157198
3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one
CID 63363150

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine?
The IUPAC name of 4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine (CID 35295727) is 4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for 4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for 4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of 4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine?
The InChIKey is HDBZSPZWWQVWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10-6-8-14(9-7-10)20(18,19)13-5-3-4-12(11(13)2)15(16)17/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine?
4-methyl-1-(2-methyl-3-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-3-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 35295727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).