1-(4-chlorophenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine

C18H18ClF3N2O2S — CID 1122501

IUPAC1-(4-chlorophenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H18ClF3N2O2S/c19-16-5-7-17(8-6-16)27(25,26)24-11-9-23(10-12-24)13-14-1-3-15(4-2-14)18(20,21)22/h1-8H,9-13H2
InChIKeyNAANCICQVRWRKA-UHFFFAOYSA-N
MW418.87 g/mol
LogP3.87
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine

1-(4-chlorophenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 1122501) has the molecular formula C18H18ClF3N2O2S and a molecular weight of 418.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID1122501
Molecular FormulaC18H18ClF3N2O2S
Molecular Weight418.87 g/mol
Exact Mass418.07
IUPAC Name1-(4-chlorophenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H18ClF3N2O2S/c19-16-5-7-17(8-6-16)27(25,26)24-11-9-23(10-12-24)13-14-1-3-15(4-2-14)18(20,21)22/h1-8H,9-13H2
InChIKeyNAANCICQVRWRKA-UHFFFAOYSA-N
XLogP3.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine (CID 1122501) is 1-(4-chlorophenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine is O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is NAANCICQVRWRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O2S/c19-16-5-7-17(8-6-16)27(25,26)24-11-9-23(10-12-24)13-14-1-3-15(4-2-14)18(20,21)22/h1-8H,9-13H2.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
1-(4-chlorophenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 418.87 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 1122501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).