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

C11H16ClN3O4S — CID 119981791

IUPAC3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
SMILESCC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCN1.Cl
InChIInChI=1S/C11H15N3O4S.ClH/c1-9-8-13(7-6-12-9)19(17,18)11-5-3-2-4-10(11)14(15)16;/h2-5,9,12H,6-8H2,1H3;1H
InChIKeyRLDUAUXGEYIAEJ-UHFFFAOYSA-N
MW321.79 g/mol
LogP1.00
Rot. Bonds3

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

3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride (PubChem CID 119981791) has the molecular formula C11H16ClN3O4S and a molecular weight of 321.79 g/mol. Its IUPAC name is 3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride.

Molecular Properties

Compound Name3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
PubChem CID119981791
Molecular FormulaC11H16ClN3O4S
Molecular Weight321.79 g/mol
Exact Mass321.06
IUPAC Name3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
SMILESCC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCN1.Cl
InChIInChI=1S/C11H15N3O4S.ClH/c1-9-8-13(7-6-12-9)19(17,18)11-5-3-2-4-10(11)14(15)16;/h2-5,9,12H,6-8H2,1H3;1H
InChIKeyRLDUAUXGEYIAEJ-UHFFFAOYSA-N
XLogP1.00
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 51.00
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

3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982077
1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine
CID 119982172
1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine
CID 119982023
(3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104976522
3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982218
1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981813
1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449190
(3R)-1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975127
1-(2-ethylphenyl)sulfonyl-3-methylpiperazine
CID 120710396
1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982016
methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]benzoate
CID 175829123
(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 104976463

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride?
The IUPAC name of 3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride (CID 119981791) is 3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride.
What is the SMILES notation for 3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride?
The canonical SMILES for 3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride is CC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCN1.Cl.
What is the InChIKey of 3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride?
The InChIKey is RLDUAUXGEYIAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S.ClH/c1-9-8-13(7-6-12-9)19(17,18)11-5-3-2-4-10(11)14(15)16;/h2-5,9,12H,6-8H2,1H3;1H.
What are the key properties of 3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride?
3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride has a molecular weight of 321.79 g/mol, XLogP of 1.00, 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-nitrophenyl)sulfonylpiperazine;hydrochloride is sourced from PubChem (CID 119981791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).