4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C20H21F3N2O3S2 — CID 2467566

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H21F3N2O3S2/c21-20(22,23)15-6-2-4-8-18(15)30(27,28)25-11-9-24(10-12-25)19(26)17-13-14-5-1-3-7-16(14)29-17/h2,4,6,8,13H,1,3,5,7,9-12H2
InChIKeyNEYJZDKDYQYESF-UHFFFAOYSA-N
MW458.53 g/mol
LogP3.79
Rot. Bonds3

About 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 2467566) has the molecular formula C20H21F3N2O3S2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID2467566
Molecular FormulaC20H21F3N2O3S2
Molecular Weight458.53 g/mol
Exact Mass458.09
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H21F3N2O3S2/c21-20(22,23)15-6-2-4-8-18(15)30(27,28)25-11-9-24(10-12-25)19(26)17-13-14-5-1-3-7-16(14)29-17/h2,4,6,8,13H,1,3,5,7,9-12H2
InChIKeyNEYJZDKDYQYESF-UHFFFAOYSA-N
XLogP3.79
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 2467566) is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is O=C(c1cc2c(s1)CCCC2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is NEYJZDKDYQYESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3S2/c21-20(22,23)15-6-2-4-8-18(15)30(27,28)25-11-9-24(10-12-25)19(26)17-13-14-5-1-3-7-16(14)29-17/h2,4,6,8,13H,1,3,5,7,9-12H2.
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 458.53 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 2467566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).