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

C18H20ClFN2O3S — CID 1179548

IUPAC1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H20ClFN2O3S/c1-2-25-17-8-3-14(19)13-18(17)26(23,24)22-11-9-21(10-12-22)16-6-4-15(20)5-7-16/h3-8,13H,2,9-12H2,1H3
InChIKeyMKRXLWWQWUCIMM-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.39
Rot. Bonds5

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

1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine (PubChem CID 1179548) has the molecular formula C18H20ClFN2O3S and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
PubChem CID1179548
Molecular FormulaC18H20ClFN2O3S
Molecular Weight398.89 g/mol
Exact Mass398.09
IUPAC Name1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H20ClFN2O3S/c1-2-25-17-8-3-14(19)13-18(17)26(23,24)22-11-9-21(10-12-22)16-6-4-15(20)5-7-16/h3-8,13H,2,9-12H2,1H3
InChIKeyMKRXLWWQWUCIMM-UHFFFAOYSA-N
XLogP3.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine (CID 1179548) is 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine is CCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The InChIKey is MKRXLWWQWUCIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O3S/c1-2-25-17-8-3-14(19)13-18(17)26(23,24)22-11-9-21(10-12-22)16-6-4-15(20)5-7-16/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
1-(5-chloro-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine has a molecular weight of 398.89 g/mol, XLogP of 3.39, 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-(4-fluorophenyl)piperazine is sourced from PubChem (CID 1179548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).