1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine

C21H26Cl2N2O3S — CID 91670116

IUPAC1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)cc1C
InChIInChI=1S/C21H26Cl2N2O3S/c1-3-4-13-28-21-8-6-18(14-16(21)2)29(26,27)25-11-9-24(10-12-25)20-15-17(22)5-7-19(20)23/h5-8,14-15H,3-4,9-13H2,1-2H3
InChIKeyWKLSIMDFOHOFRB-UHFFFAOYSA-N
MW457.42 g/mol
LogP4.99
Rot. Bonds7

About 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine

1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine (PubChem CID 91670116) has the molecular formula C21H26Cl2N2O3S and a molecular weight of 457.42 g/mol. Its IUPAC name is 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine.

Molecular Properties

Compound Name1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine
PubChem CID91670116
Molecular FormulaC21H26Cl2N2O3S
Molecular Weight457.42 g/mol
Exact Mass456.10
IUPAC Name1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)cc1C
InChIInChI=1S/C21H26Cl2N2O3S/c1-3-4-13-28-21-8-6-18(14-16(21)2)29(26,27)25-11-9-24(10-12-25)20-15-17(22)5-7-19(20)23/h5-8,14-15H,3-4,9-13H2,1-2H3
InChIKeyWKLSIMDFOHOFRB-UHFFFAOYSA-N
XLogP4.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine?
The IUPAC name of 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine (CID 91670116) is 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine.
What is the SMILES notation for 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine?
The canonical SMILES for 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine is CCCCOc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)cc1C.
What is the InChIKey of 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine?
The InChIKey is WKLSIMDFOHOFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O3S/c1-3-4-13-28-21-8-6-18(14-16(21)2)29(26,27)25-11-9-24(10-12-25)20-15-17(22)5-7-19(20)23/h5-8,14-15H,3-4,9-13H2,1-2H3.
What are the key properties of 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine?
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine has a molecular weight of 457.42 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine is sourced from PubChem (CID 91670116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).