2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride

C13H20ClN3O4S — CID 120725621

IUPAC2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCNC(C)C1C.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-9-5-4-6-12(16(17)18)13(9)21(19,20)15-8-7-14-10(2)11(15)3;/h4-6,10-11,14H,7-8H2,1-3H3;1H
InChIKeyBGAHDMIJCAFVJJ-UHFFFAOYSA-N
MW349.84 g/mol
LogP1.70
Rot. Bonds3

About 2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride

2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride (PubChem CID 120725621) has the molecular formula C13H20ClN3O4S and a molecular weight of 349.84 g/mol. Its IUPAC name is 2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride.

Molecular Properties

Compound Name2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride
PubChem CID120725621
Molecular FormulaC13H20ClN3O4S
Molecular Weight349.84 g/mol
Exact Mass349.09
IUPAC Name2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCNC(C)C1C.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-9-5-4-6-12(16(17)18)13(9)21(19,20)15-8-7-14-10(2)11(15)3;/h4-6,10-11,14H,7-8H2,1-3H3;1H
InChIKeyBGAHDMIJCAFVJJ-UHFFFAOYSA-N
XLogP1.70
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 51.70
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-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725892
(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962817
2,3-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpiperazine;hydrochloride
CID 120725684
3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine
CID 107070815
1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959318
(3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115302171
1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725624
1-methyl-2-(2-methyl-6-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 55907573
1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725790
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982077
(2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine
CID 98720380
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726084

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride?
The IUPAC name of 2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride (CID 120725621) is 2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride.
What is the SMILES notation for 2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride?
The canonical SMILES for 2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCNC(C)C1C.Cl.
What is the InChIKey of 2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride?
The InChIKey is BGAHDMIJCAFVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S.ClH/c1-9-5-4-6-12(16(17)18)13(9)21(19,20)15-8-7-14-10(2)11(15)3;/h4-6,10-11,14H,7-8H2,1-3H3;1H.
What are the key properties of 2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride?
2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride has a molecular weight of 349.84 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride is sourced from PubChem (CID 120725621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).