1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride

C13H20ClN3O4S — CID 119970134

IUPAC1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCNCC2C)c1C.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-9-6-12(16(17)18)7-13(11(9)3)21(19,20)15-5-4-14-8-10(15)2;/h6-7,10,14H,4-5,8H2,1-3H3;1H
InChIKeyWORRXWCPKLHMCL-UHFFFAOYSA-N
MW349.84 g/mol
LogP1.62
Rot. Bonds3

About 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride

1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride (PubChem CID 119970134) has the molecular formula C13H20ClN3O4S and a molecular weight of 349.84 g/mol. Its IUPAC name is 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
PubChem CID119970134
Molecular FormulaC13H20ClN3O4S
Molecular Weight349.84 g/mol
Exact Mass349.09
IUPAC Name1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCNCC2C)c1C.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-9-6-12(16(17)18)7-13(11(9)3)21(19,20)15-5-4-14-8-10(15)2;/h6-7,10,14H,4-5,8H2,1-3H3;1H
InChIKeyWORRXWCPKLHMCL-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
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)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 82744915
(2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717030
(2R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 82755992
(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975169
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 119969918
2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 62672435
(2R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-2-methylpiperazine
CID 120716863
1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969721
(2R)-1-(3,4-dimethylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716906
1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 120708067
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980585
2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716707

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride?
The IUPAC name of 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride (CID 119970134) is 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride?
The canonical SMILES for 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCNCC2C)c1C.Cl.
What is the InChIKey of 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride?
The InChIKey is WORRXWCPKLHMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S.ClH/c1-9-6-12(16(17)18)7-13(11(9)3)21(19,20)15-5-4-14-8-10(15)2;/h6-7,10,14H,4-5,8H2,1-3H3;1H.
What are the key properties of 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride?
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride has a molecular weight of 349.84 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride is sourced from PubChem (CID 119970134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).