1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C19H17F3N2O5S — CID 26870263

IUPAC1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H17F3N2O5S/c20-19(21,22)14-2-1-3-15(11-14)30(26,27)24-8-6-23(7-9-24)18(25)13-4-5-16-17(10-13)29-12-28-16/h1-5,10-11H,6-9,12H2
InChIKeyGFWQDHROKHZSAI-UHFFFAOYSA-N
MW442.42 g/mol
LogP2.58
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 26870263) has the molecular formula C19H17F3N2O5S and a molecular weight of 442.42 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID26870263
Molecular FormulaC19H17F3N2O5S
Molecular Weight442.42 g/mol
Exact Mass442.08
IUPAC Name1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H17F3N2O5S/c20-19(21,22)14-2-1-3-15(11-14)30(26,27)24-8-6-23(7-9-24)18(25)13-4-5-16-17(10-13)29-12-28-16/h1-5,10-11H,6-9,12H2
InChIKeyGFWQDHROKHZSAI-UHFFFAOYSA-N
XLogP2.58
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925108
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 25243777
(4-methyl-3-pyrrol-1-ylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 16594122
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
CID 30808114
[4-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 154851904
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 26202322
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 2674472
1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7601287
acetic acid;3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162335740
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977
thiophen-2-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 2441230
(2,3-dichlorophenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26870266

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 26870263) is 1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is GFWQDHROKHZSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O5S/c20-19(21,22)14-2-1-3-15(11-14)30(26,27)24-8-6-23(7-9-24)18(25)13-4-5-16-17(10-13)29-12-28-16/h1-5,10-11H,6-9,12H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 442.42 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 26870263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).