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

C15H22N2O5S — CID 163219842

IUPAC3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol
SMILESCS(=O)(=O)c1ccc(N2CCCCC2CCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O5S/c1-23(21,22)13-7-8-14(15(11-13)17(19)20)16-9-3-2-5-12(16)6-4-10-18/h7-8,11-12,18H,2-6,9-10H2,1H3
InChIKeyKQUXMJNJHUCBAU-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.13
Rot. Bonds6

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

3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol (PubChem CID 163219842) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol
PubChem CID163219842
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol
SMILESCS(=O)(=O)c1ccc(N2CCCCC2CCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O5S/c1-23(21,22)13-7-8-14(15(11-13)17(19)20)16-9-3-2-5-12(16)6-4-10-18/h7-8,11-12,18H,2-6,9-10H2,1H3
InChIKeyKQUXMJNJHUCBAU-UHFFFAOYSA-N
XLogP2.13
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.13
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

N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115316991
2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol
CID 60677657
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 26598161
(2S)-2-ethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 9186727
4-[2-(2-hydroxyethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60677769
2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile
CID 163219894
3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 9277284
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 62468134
4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60631710
3-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 107260597
3-[1-(5-methyl-4-nitro-2-pyridinyl)pyrrolidin-2-yl]propan-1-ol
CID 83271926

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol?
The IUPAC name of 3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol (CID 163219842) is 3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol is CS(=O)(=O)c1ccc(N2CCCCC2CCCO)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol?
The InChIKey is KQUXMJNJHUCBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-23(21,22)13-7-8-14(15(11-13)17(19)20)16-9-3-2-5-12(16)6-4-10-18/h7-8,11-12,18H,2-6,9-10H2,1H3.
What are the key properties of 3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol?
3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol has a molecular weight of 342.42 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol is sourced from PubChem (CID 163219842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).