1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine

C17H19N3O4S — CID 154576516

IUPAC1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C17H19N3O4S/c1-14-2-4-15(5-3-14)18-10-12-19(13-11-18)25(23,24)17-8-6-16(7-9-17)20(21)22/h2-9H,10-13H2,1H3
InChIKeyMRNPDWVIONDJFY-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.41
Rot. Bonds4

About 1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine

1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine (PubChem CID 154576516) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
PubChem CID154576516
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C17H19N3O4S/c1-14-2-4-15(5-3-14)18-10-12-19(13-11-18)25(23,24)17-8-6-16(7-9-17)20(21)22/h2-9H,10-13H2,1H3
InChIKeyMRNPDWVIONDJFY-UHFFFAOYSA-N
XLogP2.41
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine
CID 2942834
1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 112501974
1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 19682745
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 86670361
1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 17301230
1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride
CID 20786981
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine (CID 154576516) is 1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine is Cc1ccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine?
The InChIKey is MRNPDWVIONDJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-14-2-4-15(5-3-14)18-10-12-19(13-11-18)25(23,24)17-8-6-16(7-9-17)20(21)22/h2-9H,10-13H2,1H3.
What are the key properties of 1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine?
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine has a molecular weight of 361.42 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 154576516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).