3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride

C12H18ClN3O4S — CID 119982218

IUPAC3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCNC(C)C1.Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-9-7-11(15(16)17)3-4-12(9)20(18,19)14-6-5-13-10(2)8-14;/h3-4,7,10,13H,5-6,8H2,1-2H3;1H
InChIKeyNGHUNPAZLKNDKX-UHFFFAOYSA-N
MW335.81 g/mol
LogP1.31
Rot. Bonds3

About 3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride

3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride (PubChem CID 119982218) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is 3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride.

Molecular Properties

Compound Name3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
PubChem CID119982218
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC Name3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCNC(C)C1.Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-9-7-11(15(16)17)3-4-12(9)20(18,19)14-6-5-13-10(2)8-14;/h3-4,7,10,13H,5-6,8H2,1-2H3;1H
InChIKeyNGHUNPAZLKNDKX-UHFFFAOYSA-N
XLogP1.31
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.31
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

(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 104976463
1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982016
1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449190
(3R)-1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975127
(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975169
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981861
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449938
1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963542
1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120710377
4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one
CID 37496718
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982077

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride?
The IUPAC name of 3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride (CID 119982218) is 3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride.
What is the SMILES notation for 3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride?
The canonical SMILES for 3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCNC(C)C1.Cl.
What is the InChIKey of 3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride?
The InChIKey is NGHUNPAZLKNDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S.ClH/c1-9-7-11(15(16)17)3-4-12(9)20(18,19)14-6-5-13-10(2)8-14;/h3-4,7,10,13H,5-6,8H2,1-2H3;1H.
What are the key properties of 3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride?
3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride has a molecular weight of 335.81 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride is sourced from PubChem (CID 119982218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).