1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine

C20H25ClN2O3S — CID 1290133

IUPAC1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C20H25ClN2O3S/c1-4-26-19-8-6-17(21)14-20(19)27(24,25)23-11-9-22(10-12-23)18-7-5-15(2)16(3)13-18/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyAGVNPZWPUAUQOI-UHFFFAOYSA-N
MW408.95 g/mol
LogP3.87
Rot. Bonds5

About 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine

1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine (PubChem CID 1290133) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine
PubChem CID1290133
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C20H25ClN2O3S/c1-4-26-19-8-6-17(21)14-20(19)27(24,25)23-11-9-22(10-12-23)18-7-5-15(2)16(3)13-18/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyAGVNPZWPUAUQOI-UHFFFAOYSA-N
XLogP3.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine?
The IUPAC name of 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine (CID 1290133) is 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine.
What is the SMILES notation for 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine?
The canonical SMILES for 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine is CCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine?
The InChIKey is AGVNPZWPUAUQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-4-26-19-8-6-17(21)14-20(19)27(24,25)23-11-9-22(10-12-23)18-7-5-15(2)16(3)13-18/h5-8,13-14H,4,9-12H2,1-3H3.
What are the key properties of 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine?
1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine has a molecular weight of 408.95 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine is sourced from PubChem (CID 1290133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).