1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine

C20H25N3O4S — CID 2942834

IUPAC1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine
SMILESCC(C)Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-16(2)15-17-3-9-20(10-4-17)28(26,27)22-13-11-21(12-14-22)18-5-7-19(8-6-18)23(24)25/h3-10,16H,11-15H2,1-2H3
InChIKeyAQBXFLROOODGIZ-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.30
Rot. Bonds6

About 1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine

1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine (PubChem CID 2942834) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine
PubChem CID2942834
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine
SMILESCC(C)Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-16(2)15-17-3-9-20(10-4-17)28(26,27)22-13-11-21(12-14-22)18-5-7-19(8-6-18)23(24)25/h3-10,16H,11-15H2,1-2H3
InChIKeyAQBXFLROOODGIZ-UHFFFAOYSA-N
XLogP3.30
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 19682745
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride
CID 146051612
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]sulfonylpyrrolidine
CID 778269
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
1-(4-ethylphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113075945
1-(4-tert-butylphenyl)sulfonyl-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine
CID 19684674
1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 112501974
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 26199822
1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 86670361

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine (CID 2942834) is 1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine is CC(C)Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine?
The InChIKey is AQBXFLROOODGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-16(2)15-17-3-9-20(10-4-17)28(26,27)22-13-11-21(12-14-22)18-5-7-19(8-6-18)23(24)25/h3-10,16H,11-15H2,1-2H3.
What are the key properties of 1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine?
1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine has a molecular weight of 403.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 2942834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).