1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride

C14H22ClN3O4S — CID 120725892

IUPAC1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
SMILESCc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)N1CCNC(C)C1C.Cl
InChIInChI=1S/C14H21N3O4S.ClH/c1-9-7-13(17(18)19)8-10(2)14(9)22(20,21)16-6-5-15-11(3)12(16)4;/h7-8,11-12,15H,5-6H2,1-4H3;1H
InChIKeyIARMVMGJRDKIDT-UHFFFAOYSA-N
MW363.87 g/mol
LogP2.00
Rot. Bonds3

About 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride

1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride (PubChem CID 120725892) has the molecular formula C14H22ClN3O4S and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
PubChem CID120725892
Molecular FormulaC14H22ClN3O4S
Molecular Weight363.87 g/mol
Exact Mass363.10
IUPAC Name1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
SMILESCc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)N1CCNC(C)C1C.Cl
InChIInChI=1S/C14H21N3O4S.ClH/c1-9-7-13(17(18)19)8-10(2)14(9)22(20,21)16-6-5-15-11(3)12(16)4;/h7-8,11-12,15H,5-6H2,1-4H3;1H
InChIKeyIARMVMGJRDKIDT-UHFFFAOYSA-N
XLogP2.00
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 52.00
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

2,3-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpiperazine;hydrochloride
CID 120725684
2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120725621
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726084
2,3-dimethyl-1-(2,4,6-trichlorophenyl)sulfonylpiperazine;hydrochloride
CID 120725705
(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975169
1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725624
1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725790
2,3-dimethyl-1-(2,4,6-trichlorophenyl)sulfonylpiperazine
CID 120725706
1-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959462
3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982218
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119970134
1-(4-bromo-3-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725401

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride?
The IUPAC name of 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride (CID 120725892) is 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride.
What is the SMILES notation for 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride?
The canonical SMILES for 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride is Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)N1CCNC(C)C1C.Cl.
What is the InChIKey of 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride?
The InChIKey is IARMVMGJRDKIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S.ClH/c1-9-7-13(17(18)19)8-10(2)14(9)22(20,21)16-6-5-15-11(3)12(16)4;/h7-8,11-12,15H,5-6H2,1-4H3;1H.
What are the key properties of 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride?
1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride has a molecular weight of 363.87 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride is sourced from PubChem (CID 120725892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).