1-[(4-bromophenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine

C24H22BrF3N2O3S — CID 46100931

IUPAC1-[(4-bromophenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)N1CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C24H22BrF3N2O3S/c25-20-12-10-19(11-13-20)23(18-6-2-1-3-7-18)29-14-16-30(17-15-29)34(31,32)22-9-5-4-8-21(22)33-24(26,27)28/h1-13,23H,14-17H2
InChIKeyNVNXLGLGPHDUEL-UHFFFAOYSA-N
MW555.42 g/mol
LogP5.44
Rot. Bonds6

About 1-[(4-bromophenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine

1-[(4-bromophenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine (PubChem CID 46100931) has the molecular formula C24H22BrF3N2O3S and a molecular weight of 555.42 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[(4-bromophenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
PubChem CID46100931
Molecular FormulaC24H22BrF3N2O3S
Molecular Weight555.42 g/mol
Exact Mass554.05
IUPAC Name1-[(4-bromophenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)N1CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C24H22BrF3N2O3S/c25-20-12-10-19(11-13-20)23(18-6-2-1-3-7-18)29-14-16-30(17-15-29)34(31,32)22-9-5-4-8-21(22)33-24(26,27)28/h1-13,23H,14-17H2
InChIKeyNVNXLGLGPHDUEL-UHFFFAOYSA-N
XLogP5.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.42
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine?
The IUPAC name of 1-[(4-bromophenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine (CID 46100931) is 1-[(4-bromophenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[(4-bromophenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-[(4-bromophenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine is O=S(=O)(c1ccccc1OC(F)(F)F)N1CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[(4-bromophenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine?
The InChIKey is NVNXLGLGPHDUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF3N2O3S/c25-20-12-10-19(11-13-20)23(18-6-2-1-3-7-18)29-14-16-30(17-15-29)34(31,32)22-9-5-4-8-21(22)33-24(26,27)28/h1-13,23H,14-17H2.
What are the key properties of 1-[(4-bromophenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine?
1-[(4-bromophenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine has a molecular weight of 555.42 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine is sourced from PubChem (CID 46100931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).