[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol

C13H18N2O5S — CID 60504621

IUPAC[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
SMILESCS(=O)(=O)c1ccc(N2CCC(CO)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5S/c1-21(19,20)11-2-3-12(13(8-11)15(17)18)14-6-4-10(9-16)5-7-14/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyQMIUHIRTGCGNHG-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.21
Rot. Bonds4

About [1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol

[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol (PubChem CID 60504621) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is [1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
PubChem CID60504621
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
SMILESCS(=O)(=O)c1ccc(N2CCC(CO)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5S/c1-21(19,20)11-2-3-12(13(8-11)15(17)18)14-6-4-10(9-16)5-7-14/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyQMIUHIRTGCGNHG-UHFFFAOYSA-N
XLogP1.21
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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

1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol
CID 36730015
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 9277284
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
2-[5-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]pyrazol-1-yl]ethanol
CID 133280155
2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 64616845
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
CID 133286645
N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 27818193
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol?
The IUPAC name of [1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol (CID 60504621) is [1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol?
The canonical SMILES for [1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol is CS(=O)(=O)c1ccc(N2CCC(CO)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol?
The InChIKey is QMIUHIRTGCGNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-21(19,20)11-2-3-12(13(8-11)15(17)18)14-6-4-10(9-16)5-7-14/h2-3,8,10,16H,4-7,9H2,1H3.
What are the key properties of [1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol?
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol has a molecular weight of 314.36 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol is sourced from PubChem (CID 60504621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).