3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one

C21H23F3N2O5S — CID 24559859

IUPAC3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C21H23F3N2O5S/c1-30-18-4-2-3-16(15-18)5-10-20(27)25-11-13-26(14-12-25)32(28,29)19-8-6-17(7-9-19)31-21(22,23)24/h2-4,6-9,15H,5,10-14H2,1H3
InChIKeyZVWMVONUFHBSIZ-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.06
Rot. Bonds7

About 3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one

3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 24559859) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
PubChem CID24559859
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC Name3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C21H23F3N2O5S/c1-30-18-4-2-3-16(15-18)5-10-20(27)25-11-13-26(14-12-25)32(28,29)19-8-6-17(7-9-19)31-21(22,23)24/h2-4,6-9,15H,5,10-14H2,1H3
InChIKeyZVWMVONUFHBSIZ-UHFFFAOYSA-N
XLogP3.06
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 34378609
3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 26927791
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
4-[3-(3-methoxyphenyl)propanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32505027
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110799357
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 4815524
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 26203941
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 9369904
3-(3-fluorophenyl)-1-[7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
CID 129186399
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one (CID 24559859) is 3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one is COc1cccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is ZVWMVONUFHBSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5S/c1-30-18-4-2-3-16(15-18)5-10-20(27)25-11-13-26(14-12-25)32(28,29)19-8-6-17(7-9-19)31-21(22,23)24/h2-4,6-9,15H,5,10-14H2,1H3.
What are the key properties of 3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 472.49 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 24559859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).