4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol

C13H18N2O5S — CID 103896782

IUPAC4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(C)C(O)C1
InChIInChI=1S/C13H18N2O5S/c1-9-6-7-14(8-12(9)16)21(19,20)13-5-3-4-11(10(13)2)15(17)18/h3-5,9,12,16H,6-8H2,1-2H3
InChIKeyVWSDAGGPNJTXAA-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.29
Rot. Bonds3

About 4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol

4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol (PubChem CID 103896782) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol.

Molecular Properties

Compound Name4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol
PubChem CID103896782
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(C)C(O)C1
InChIInChI=1S/C13H18N2O5S/c1-9-6-7-14(8-12(9)16)21(19,20)13-5-3-4-11(10(13)2)15(17)18/h3-5,9,12,16H,6-8H2,1-2H3
InChIKeyVWSDAGGPNJTXAA-UHFFFAOYSA-N
XLogP1.29
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.29
H-Bond Donors ≤ 51
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

(3R)-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 66291461
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one
CID 114500124
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982077
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605350
2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine
CID 42950856
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
4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 46573482
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one
CID 63363150
[1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409335

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol?
The IUPAC name of 4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol (CID 103896782) is 4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol.
What is the SMILES notation for 4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol?
The canonical SMILES for 4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(C)C(O)C1.
What is the InChIKey of 4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol?
The InChIKey is VWSDAGGPNJTXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-6-7-14(8-12(9)16)21(19,20)13-5-3-4-11(10(13)2)15(17)18/h3-5,9,12,16H,6-8H2,1-2H3.
What are the key properties of 4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol?
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol has a molecular weight of 314.36 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol is sourced from PubChem (CID 103896782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).