1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine

C19H18F6N2O3S — CID 3756188

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C19H18F6N2O3S/c1-30-16-4-2-15(3-5-16)26-6-8-27(9-7-26)31(28,29)17-11-13(18(20,21)22)10-14(12-17)19(23,24)25/h2-5,10-12H,6-9H2,1H3
InChIKeyPLDYEHBJTHTKLV-UHFFFAOYSA-N
MW468.42 g/mol
LogP4.24
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine

1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine (PubChem CID 3756188) has the molecular formula C19H18F6N2O3S and a molecular weight of 468.42 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine
PubChem CID3756188
Molecular FormulaC19H18F6N2O3S
Molecular Weight468.42 g/mol
Exact Mass468.09
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C19H18F6N2O3S/c1-30-16-4-2-15(3-5-16)26-6-8-27(9-7-26)31(28,29)17-11-13(18(20,21)22)10-14(12-17)19(23,24)25/h2-5,10-12H,6-9H2,1H3
InChIKeyPLDYEHBJTHTKLV-UHFFFAOYSA-N
XLogP4.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2478081
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine
CID 55559198
1-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazine
CID 1166949
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline
CID 21314935
1-(4-methoxyphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 1288689
4-(4-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 90592055
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-fluorophenyl)piperazine
CID 26946811

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine (CID 3756188) is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine?
The InChIKey is PLDYEHBJTHTKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N2O3S/c1-30-16-4-2-15(3-5-16)26-6-8-27(9-7-26)31(28,29)17-11-13(18(20,21)22)10-14(12-17)19(23,24)25/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine?
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine has a molecular weight of 468.42 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 3756188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).