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

C21H26Cl2N2O3S — CID 91670225

IUPAC1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)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)17-5-7-19(22)20(23)15-17/h5-8,14-15H,3-4,9-13H2,1-2H3
InChIKeyNETSAUHRRILHNR-UHFFFAOYSA-N
MW457.42 g/mol
LogP4.99
Rot. Bonds7

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

1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine (PubChem CID 91670225) 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-(3,4-dichlorophenyl)piperazine.

Molecular Properties

Compound Name1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine
PubChem CID91670225
Molecular FormulaC21H26Cl2N2O3S
Molecular Weight457.42 g/mol
Exact Mass456.10
IUPAC Name1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)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)17-5-7-19(22)20(23)15-17/h5-8,14-15H,3-4,9-13H2,1-2H3
InChIKeyNETSAUHRRILHNR-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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Related Compounds

1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine
CID 91669896
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 35203146
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine
CID 91670116
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
CID 100671557
1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine
CID 43845535
1-(3-methyl-4-propoxyphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 91669821
1-(3-chloro-4-methylphenyl)-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 1261021
1-(3,4-dichlorophenyl)-4-(4-ethoxy-2,5-dimethylphenyl)sulfonylpiperazine
CID 1287876
1-(4-butoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 15943754
1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane
CID 87027482
1-(3-methyl-4-propoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585261
1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine
CID 16645261

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine?
The IUPAC name of 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine (CID 91670225) is 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine.
What is the SMILES notation for 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine?
The canonical SMILES for 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine is CCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1C.
What is the InChIKey of 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine?
The InChIKey is NETSAUHRRILHNR-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)17-5-7-19(22)20(23)15-17/h5-8,14-15H,3-4,9-13H2,1-2H3.
What are the key properties of 1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine?
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3,4-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-(3,4-dichlorophenyl)piperazine is sourced from PubChem (CID 91670225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).