4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride

C12H17ClN2O4S — CID 177197384

IUPAC4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CS(=O)(=O)C2CCNCC2)cc1
InChIInChI=1S/C12H16N2O4S.ClH/c15-14(16)11-3-1-10(2-4-11)9-19(17,18)12-5-7-13-8-6-12;/h1-4,12-13H,5-9H2;1H
InChIKeyJZDRLJXZECISQV-UHFFFAOYSA-N
MW320.80 g/mol
LogP1.68
Rot. Bonds4

About 4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride

4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride (PubChem CID 177197384) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride
PubChem CID177197384
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Name4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CS(=O)(=O)C2CCNCC2)cc1
InChIInChI=1S/C12H16N2O4S.ClH/c15-14(16)11-3-1-10(2-4-11)9-19(17,18)12-5-7-13-8-6-12;/h1-4,12-13H,5-9H2;1H
InChIKeyJZDRLJXZECISQV-UHFFFAOYSA-N
XLogP1.68
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 51.68
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

1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride
CID 119967259
1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride
CID 120723708
2-chloro-5-(piperidin-4-ylsulfonylmethyl)pyridine
CID 71639933
3-(piperidin-4-ylsulfonylmethyl)pyridine;hydrochloride
CID 71645608
2-tert-butyl-5-(piperidin-4-ylsulfonylmethyl)pyridine
CID 167894950
(2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride
CID 120717167
N-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride
CID 119302702
4-(4-nitrophenoxy)piperidine;hydrochloride
CID 22591401
2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine
CID 63910802
N-methyl-N-[(4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922933
N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride
CID 120726600
1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide
CID 119994415

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride?
The IUPAC name of 4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride (CID 177197384) is 4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride.
What is the SMILES notation for 4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride?
The canonical SMILES for 4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride is Cl.O=[N+]([O-])c1ccc(CS(=O)(=O)C2CCNCC2)cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride?
The InChIKey is JZDRLJXZECISQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S.ClH/c15-14(16)11-3-1-10(2-4-11)9-19(17,18)12-5-7-13-8-6-12;/h1-4,12-13H,5-9H2;1H.
What are the key properties of 4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride?
4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride has a molecular weight of 320.80 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride is sourced from PubChem (CID 177197384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).