1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine

C20H25N3O4S — CID 19682745

IUPAC1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-3-16(2)17-4-10-20(11-5-17)28(26,27)22-14-12-21(13-15-22)18-6-8-19(9-7-18)23(24)25/h4-11,16H,3,12-15H2,1-2H3
InChIKeyGSXXKWMEXFQSME-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.62
Rot. Bonds6

About 1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine

1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine (PubChem CID 19682745) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
PubChem CID19682745
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-3-16(2)17-4-10-20(11-5-17)28(26,27)22-14-12-21(13-15-22)18-6-8-19(9-7-18)23(24)25/h4-11,16H,3,12-15H2,1-2H3
InChIKeyGSXXKWMEXFQSME-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
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-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine
CID 2942834
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
(2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile
CID 9288969
1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 112501974
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide
CID 31753109
1-(4-butan-2-ylphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 19682911
1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 86670361
1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine
CID 27522527

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine (CID 19682745) is 1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine is CCC(C)c1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine?
The InChIKey is GSXXKWMEXFQSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-3-16(2)17-4-10-20(11-5-17)28(26,27)22-14-12-21(13-15-22)18-6-8-19(9-7-18)23(24)25/h4-11,16H,3,12-15H2,1-2H3.
What are the key properties of 1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine?
1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine has a molecular weight of 403.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 19682745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).