[1-[(2-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol

C13H18N2O5S — CID 62022024

IUPAC[1-[(2-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol
SMILESO=[N+]([O-])c1ccccc1CS(=O)(=O)N1CCCC(CO)C1
InChIInChI=1S/C13H18N2O5S/c16-9-11-4-3-7-14(8-11)21(19,20)10-12-5-1-2-6-13(12)15(17)18/h1-2,5-6,11,16H,3-4,7-10H2
InChIKeyTZVJQBKAPHUZIA-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.13
Rot. Bonds5

About [1-[(2-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol

[1-[(2-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol (PubChem CID 62022024) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is [1-[(2-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[(2-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol
PubChem CID62022024
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name[1-[(2-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol
SMILESO=[N+]([O-])c1ccccc1CS(=O)(=O)N1CCCC(CO)C1
InChIInChI=1S/C13H18N2O5S/c16-9-11-4-3-7-14(8-11)21(19,20)10-12-5-1-2-6-13(12)15(17)18/h1-2,5-6,11,16H,3-4,7-10H2
InChIKeyTZVJQBKAPHUZIA-UHFFFAOYSA-N
XLogP1.13
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.13
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

3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol
CID 114680569
[(3R)-1-(2-nitrophenyl)piperidin-3-yl]methanol
CID 33291102
2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine
CID 4994526
[1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-yl]methanol
CID 3325667
[1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637573
2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 43430409
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzoic acid
CID 43590279
5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid
CID 122105895
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 43421559
[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200
[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43589681

Frequently Asked Questions

What is the IUPAC name of [1-[(2-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol?
The IUPAC name of [1-[(2-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol (CID 62022024) is [1-[(2-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[(2-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[(2-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol is O=[N+]([O-])c1ccccc1CS(=O)(=O)N1CCCC(CO)C1.
What is the InChIKey of [1-[(2-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol?
The InChIKey is TZVJQBKAPHUZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c16-9-11-4-3-7-14(8-11)21(19,20)10-12-5-1-2-6-13(12)15(17)18/h1-2,5-6,11,16H,3-4,7-10H2.
What are the key properties of [1-[(2-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol?
[1-[(2-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol has a molecular weight of 314.36 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol is sourced from PubChem (CID 62022024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).