3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol

C13H18N2O5S — CID 114680963

IUPAC3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
SMILESCC1CN(c2cccc(S(C)(=O)=O)c2[N+](=O)[O-])CCC1O
InChIInChI=1S/C13H18N2O5S/c1-9-8-14(7-6-11(9)16)10-4-3-5-12(21(2,19)20)13(10)15(17)18/h3-5,9,11,16H,6-8H2,1-2H3
InChIKeyRCJGGSOBOJYVCQ-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.21
Rot. Bonds3

About 3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol

3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol (PubChem CID 114680963) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol.

Molecular Properties

Compound Name3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
PubChem CID114680963
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
SMILESCC1CN(c2cccc(S(C)(=O)=O)c2[N+](=O)[O-])CCC1O
InChIInChI=1S/C13H18N2O5S/c1-9-8-14(7-6-11(9)16)10-4-3-5-12(21(2,19)20)13(10)15(17)18/h3-5,9,11,16H,6-8H2,1-2H3
InChIKeyRCJGGSOBOJYVCQ-UHFFFAOYSA-N
XLogP1.21
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
CID 133414248
3-imidazol-1-yl-4-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133414420
2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine
CID 133432569
4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985
3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide
CID 133432579
1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133414224
4-methyl-1-(2-methylsulfonylphenyl)piperidin-3-ol
CID 103896232
[1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
CID 114961683
3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol
CID 114680817
2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole
CID 133393877
5-methyl-N-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide
CID 133393844
4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133393881

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol?
The IUPAC name of 3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol (CID 114680963) is 3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol.
What is the SMILES notation for 3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol?
The canonical SMILES for 3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol is CC1CN(c2cccc(S(C)(=O)=O)c2[N+](=O)[O-])CCC1O.
What is the InChIKey of 3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol?
The InChIKey is RCJGGSOBOJYVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-8-14(7-6-11(9)16)10-4-3-5-12(21(2,19)20)13(10)15(17)18/h3-5,9,11,16H,6-8H2,1-2H3.
What are the key properties of 3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol?
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol has a molecular weight of 314.36 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol is sourced from PubChem (CID 114680963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).