[4-(benzenesulfonyl)piperazin-1-yl]-[3-(2,2,2-trifluoroethoxymethyl)phenyl]methanone

C20H21F3N2O4S — CID 17024074

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-[3-(2,2,2-trifluoroethoxymethyl)phenyl]methanone
SMILESO=C(c1cccc(COCC(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H21F3N2O4S/c21-20(22,23)15-29-14-16-5-4-6-17(13-16)19(26)24-9-11-25(12-10-24)30(27,28)18-7-2-1-3-8-18/h1-8,13H,9-12,14-15H2
InChIKeyFBOHHJWRIBEHES-UHFFFAOYSA-N
MW442.46 g/mol
LogP2.91
Rot. Bonds6

About [4-(benzenesulfonyl)piperazin-1-yl]-[3-(2,2,2-trifluoroethoxymethyl)phenyl]methanone

[4-(benzenesulfonyl)piperazin-1-yl]-[3-(2,2,2-trifluoroethoxymethyl)phenyl]methanone (PubChem CID 17024074) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-[3-(2,2,2-trifluoroethoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-[3-(2,2,2-trifluoroethoxymethyl)phenyl]methanone
PubChem CID17024074
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-[3-(2,2,2-trifluoroethoxymethyl)phenyl]methanone
SMILESO=C(c1cccc(COCC(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H21F3N2O4S/c21-20(22,23)15-29-14-16-5-4-6-17(13-16)19(26)24-9-11-25(12-10-24)30(27,28)18-7-2-1-3-8-18/h1-8,13H,9-12,14-15H2
InChIKeyFBOHHJWRIBEHES-UHFFFAOYSA-N
XLogP2.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[3-(2,2,2-trifluoroethoxymethyl)phenyl]methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[3-(2,2,2-trifluoroethoxymethyl)phenyl]methanone (CID 17024074) is [4-(benzenesulfonyl)piperazin-1-yl]-[3-(2,2,2-trifluoroethoxymethyl)phenyl]methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-[3-(2,2,2-trifluoroethoxymethyl)phenyl]methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-[3-(2,2,2-trifluoroethoxymethyl)phenyl]methanone is O=C(c1cccc(COCC(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-[3-(2,2,2-trifluoroethoxymethyl)phenyl]methanone?
The InChIKey is FBOHHJWRIBEHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c21-20(22,23)15-29-14-16-5-4-6-17(13-16)19(26)24-9-11-25(12-10-24)30(27,28)18-7-2-1-3-8-18/h1-8,13H,9-12,14-15H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-[3-(2,2,2-trifluoroethoxymethyl)phenyl]methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-[3-(2,2,2-trifluoroethoxymethyl)phenyl]methanone has a molecular weight of 442.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-[3-(2,2,2-trifluoroethoxymethyl)phenyl]methanone is sourced from PubChem (CID 17024074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).