(2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride

C12H18ClN3O4S — CID 120717167

IUPAC(2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride
SMILESC[C@H]1CNCCN1S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-10-8-13-6-7-14(10)20(18,19)9-11-2-4-12(5-3-11)15(16)17;/h2-5,10,13H,6-9H2,1H3;1H/t10-;/m0./s1
InChIKeyRGAYFXJQJBCJKG-PPHPATTJSA-N
MW335.81 g/mol
LogP1.14
Rot. Bonds4

About (2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride

(2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride (PubChem CID 120717167) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is (2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride
PubChem CID120717167
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC Name(2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride
SMILESC[C@H]1CNCCN1S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-10-8-13-6-7-14(10)20(18,19)9-11-2-4-12(5-3-11)15(16)17;/h2-5,10,13H,6-9H2,1H3;1H/t10-;/m0./s1
InChIKeyRGAYFXJQJBCJKG-PPHPATTJSA-N
XLogP1.14
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.14
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

4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
CID 82755488
2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine
CID 63910802
(2R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 82755992
(2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717030
(2R)-2-methyl-1-[3-(4-nitrophenyl)propyl]piperazine
CID 170459835
2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 62672435
(2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 82744915
1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride
CID 119967259
2-(2-methoxyphenyl)-1-[(3-nitrophenyl)methylsulfonyl]piperazine;hydrochloride
CID 120763348
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119970134
2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine
CID 75872721
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 119969918

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride?
The IUPAC name of (2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride (CID 120717167) is (2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride.
What is the SMILES notation for (2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride?
The canonical SMILES for (2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride is C[C@H]1CNCCN1S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of (2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride?
The InChIKey is RGAYFXJQJBCJKG-PPHPATTJSA-N. The full InChI is InChI=1S/C12H17N3O4S.ClH/c1-10-8-13-6-7-14(10)20(18,19)9-11-2-4-12(5-3-11)15(16)17;/h2-5,10,13H,6-9H2,1H3;1H/t10-;/m0./s1.
What are the key properties of (2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride?
(2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride has a molecular weight of 335.81 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride is sourced from PubChem (CID 120717167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).