2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine

C13H19N3O4S — CID 63910802

IUPAC2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine
SMILESCC1CNCC(C)N1S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O4S/c1-10-7-14-8-11(2)15(10)21(19,20)9-12-3-5-13(6-4-12)16(17)18/h3-6,10-11,14H,7-9H2,1-2H3
InChIKeyRCGJYDIYGLHQRM-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.11
Rot. Bonds4

About 2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine

2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine (PubChem CID 63910802) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine.

Molecular Properties

Compound Name2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine
PubChem CID63910802
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine
SMILESCC1CNCC(C)N1S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O4S/c1-10-7-14-8-11(2)15(10)21(19,20)9-12-3-5-13(6-4-12)16(17)18/h3-6,10-11,14H,7-9H2,1-2H3
InChIKeyRCGJYDIYGLHQRM-UHFFFAOYSA-N
XLogP1.11
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.11
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

(2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride
CID 120717167
1-[(4-nitrophenyl)methylsulfonyl]azetidine
CID 166173328
1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine
CID 63909233
2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine
CID 75872721
1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride
CID 119967259
(2R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 82755992
(2R)-2-methyl-1-[3-(4-nitrophenyl)propyl]piperazine
CID 170459835
1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine
CID 119975090
4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride
CID 177197384
1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119975089
1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride
CID 120723708
8-[(4-nitrophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
CID 70436080

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine?
The IUPAC name of 2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine (CID 63910802) is 2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine.
What is the SMILES notation for 2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine?
The canonical SMILES for 2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine is CC1CNCC(C)N1S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine?
The InChIKey is RCGJYDIYGLHQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-10-7-14-8-11(2)15(10)21(19,20)9-12-3-5-13(6-4-12)16(17)18/h3-6,10-11,14H,7-9H2,1-2H3.
What are the key properties of 2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine?
2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine has a molecular weight of 313.38 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine is sourced from PubChem (CID 63910802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).