1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol

C14H20N2O5S — CID 133397852

IUPAC1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol
SMILESCC(O)C1CCCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H20N2O5S/c1-10(17)11-4-3-7-15(9-11)13-6-5-12(22(2,20)21)8-14(13)16(18)19/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3
InChIKeyHAUMXHOYUVOSIR-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.60
Rot. Bonds4

About 1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol

1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol (PubChem CID 133397852) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol
PubChem CID133397852
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol
SMILESCC(O)C1CCCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H20N2O5S/c1-10(17)11-4-3-7-15(9-11)13-6-5-12(22(2,20)21)8-14(13)16(18)19/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3
InChIKeyHAUMXHOYUVOSIR-UHFFFAOYSA-N
XLogP1.60
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.60
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

[4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 133397814
1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
CID 103942845
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde
CID 112626090
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 26598161
3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133279210
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818
1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
CID 133286645
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
1-(4-methylsulfonyl-2-nitrophenyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
CID 133363851
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311264
7-[3-(1-hydroxyethyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268711
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol?
The IUPAC name of 1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol (CID 133397852) is 1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol?
The canonical SMILES for 1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol is CC(O)C1CCCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol?
The InChIKey is HAUMXHOYUVOSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-10(17)11-4-3-7-15(9-11)13-6-5-12(22(2,20)21)8-14(13)16(18)19/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3.
What are the key properties of 1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol?
1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol has a molecular weight of 328.39 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol is sourced from PubChem (CID 133397852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).