1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine

C18H20ClFN2O3S — CID 4249956

IUPAC1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H20ClFN2O3S/c1-25-17-6-5-15(19)12-18(17)26(23,24)22-9-7-21(8-10-22)13-14-3-2-4-16(20)11-14/h2-6,11-12H,7-10,13H2,1H3
InChIKeyDHDVWTTZQHEHOZ-UHFFFAOYSA-N
MW398.89 g/mol
LogP2.99
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine

1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine (PubChem CID 4249956) has the molecular formula C18H20ClFN2O3S and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine
PubChem CID4249956
Molecular FormulaC18H20ClFN2O3S
Molecular Weight398.89 g/mol
Exact Mass398.09
IUPAC Name1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H20ClFN2O3S/c1-25-17-6-5-15(19)12-18(17)26(23,24)22-9-7-21(8-10-22)13-14-3-2-4-16(20)11-14/h2-6,11-12H,7-10,13H2,1H3
InChIKeyDHDVWTTZQHEHOZ-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
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-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine (CID 4249956) is 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine is COc1ccc(Cl)cc1S(=O)(=O)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine?
The InChIKey is DHDVWTTZQHEHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O3S/c1-25-17-6-5-15(19)12-18(17)26(23,24)22-9-7-21(8-10-22)13-14-3-2-4-16(20)11-14/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine?
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine has a molecular weight of 398.89 g/mol, XLogP of 2.99, 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-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 4249956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).