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

C19H20F2N2O3S2 — CID 26418653

IUPAC[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H20F2N2O3S2/c20-14-5-6-15(21)18(12-14)28(25,26)23-9-7-22(8-10-23)19(24)17-11-13-3-1-2-4-16(13)27-17/h5-6,11-12H,1-4,7-10H2
InChIKeyZJGKXYQUQUEJNA-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.05
Rot. Bonds3

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

[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 26418653) has the molecular formula C19H20F2N2O3S2 and a molecular weight of 426.51 g/mol. Its IUPAC name is [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID26418653
Molecular FormulaC19H20F2N2O3S2
Molecular Weight426.51 g/mol
Exact Mass426.09
IUPAC Name[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H20F2N2O3S2/c20-14-5-6-15(21)18(12-14)28(25,26)23-9-7-22(8-10-23)19(24)17-11-13-3-1-2-4-16(13)27-17/h5-6,11-12H,1-4,7-10H2
InChIKeyZJGKXYQUQUEJNA-UHFFFAOYSA-N
XLogP3.05
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 26418653) is [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is O=C(c1cc2c(s1)CCCC2)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is ZJGKXYQUQUEJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3S2/c20-14-5-6-15(21)18(12-14)28(25,26)23-9-7-22(8-10-23)19(24)17-11-13-3-1-2-4-16(13)27-17/h5-6,11-12H,1-4,7-10H2.
What are the key properties of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 426.51 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 26418653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).