1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-ethylphenyl)piperazine

C20H25ClN2O3S — CID 2204599

IUPAC1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-ethylphenyl)piperazine
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(CC)cc2)CC1
InChIInChI=1S/C20H25ClN2O3S/c1-3-16-5-8-18(9-6-16)22-11-13-23(14-12-22)27(24,25)20-15-17(21)7-10-19(20)26-4-2/h5-10,15H,3-4,11-14H2,1-2H3
InChIKeyZZWKGHPBKCOEKA-UHFFFAOYSA-N
MW408.95 g/mol
LogP3.81
Rot. Bonds6

About 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-ethylphenyl)piperazine

1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-ethylphenyl)piperazine (PubChem CID 2204599) 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-(4-ethylphenyl)piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-ethylphenyl)piperazine
PubChem CID2204599
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-ethylphenyl)piperazine
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(CC)cc2)CC1
InChIInChI=1S/C20H25ClN2O3S/c1-3-16-5-8-18(9-6-16)22-11-13-23(14-12-22)27(24,25)20-15-17(21)7-10-19(20)26-4-2/h5-10,15H,3-4,11-14H2,1-2H3
InChIKeyZZWKGHPBKCOEKA-UHFFFAOYSA-N
XLogP3.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 53.81
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-(4-ethylphenyl)piperazine?
The IUPAC name of 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-ethylphenyl)piperazine (CID 2204599) is 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-ethylphenyl)piperazine.
What is the SMILES notation for 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-ethylphenyl)piperazine?
The canonical SMILES for 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-ethylphenyl)piperazine is CCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(CC)cc2)CC1.
What is the InChIKey of 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-ethylphenyl)piperazine?
The InChIKey is ZZWKGHPBKCOEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-3-16-5-8-18(9-6-16)22-11-13-23(14-12-22)27(24,25)20-15-17(21)7-10-19(20)26-4-2/h5-10,15H,3-4,11-14H2,1-2H3.
What are the key properties of 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-ethylphenyl)piperazine?
1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-ethylphenyl)piperazine has a molecular weight of 408.95 g/mol, XLogP of 3.81, 6 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-(4-ethylphenyl)piperazine is sourced from PubChem (CID 2204599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).