1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride

C11H14ClN3O5S — CID 68802288

IUPAC1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCNCC2=O)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H13N3O5S.ClH/c1-8-2-3-10(9(6-8)14(16)17)20(18,19)13-5-4-12-7-11(13)15;/h2-3,6,12H,4-5,7H2,1H3;1H
InChIKeyZHHVUDUONFZSMK-UHFFFAOYSA-N
MW335.77 g/mol
LogP0.45
Rot. Bonds3

About 1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride

1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride (PubChem CID 68802288) has the molecular formula C11H14ClN3O5S and a molecular weight of 335.77 g/mol. Its IUPAC name is 1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride.

Molecular Properties

Compound Name1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride
PubChem CID68802288
Molecular FormulaC11H14ClN3O5S
Molecular Weight335.77 g/mol
Exact Mass335.03
IUPAC Name1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCNCC2=O)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H13N3O5S.ClH/c1-8-2-3-10(9(6-8)14(16)17)20(18,19)13-5-4-12-7-11(13)15;/h2-3,6,12H,4-5,7H2,1H3;1H
InChIKeyZHHVUDUONFZSMK-UHFFFAOYSA-N
XLogP0.45
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride?
The IUPAC name of 1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride (CID 68802288) is 1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride.
What is the SMILES notation for 1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride?
The canonical SMILES for 1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride is Cc1ccc(S(=O)(=O)N2CCNCC2=O)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of 1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride?
The InChIKey is ZHHVUDUONFZSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S.ClH/c1-8-2-3-10(9(6-8)14(16)17)20(18,19)13-5-4-12-7-11(13)15;/h2-3,6,12H,4-5,7H2,1H3;1H.
What are the key properties of 1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride?
1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride has a molecular weight of 335.77 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride is sourced from PubChem (CID 68802288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).