1-(1-benzothiophen-5-yl)-2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol

C22H23F2NO3S2 — CID 166441519

IUPAC1-(1-benzothiophen-5-yl)-2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
SMILESCc1ccc(S(=O)(=O)N2CCC(C(F)(F)C(O)c3ccc4sccc4c3)CC2)cc1
InChIInChI=1S/C22H23F2NO3S2/c1-15-2-5-19(6-3-15)30(27,28)25-11-8-18(9-12-25)22(23,24)21(26)17-4-7-20-16(14-17)10-13-29-20/h2-7,10,13-14,18,21,26H,8-9,11-12H2,1H3
InChIKeyFOLGFDQGZTVXSK-UHFFFAOYSA-N
MW451.56 g/mol
LogP4.98
Rot. Bonds5

About 1-(1-benzothiophen-5-yl)-2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol

1-(1-benzothiophen-5-yl)-2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol (PubChem CID 166441519) has the molecular formula C22H23F2NO3S2 and a molecular weight of 451.56 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
PubChem CID166441519
Molecular FormulaC22H23F2NO3S2
Molecular Weight451.56 g/mol
Exact Mass451.11
IUPAC Name1-(1-benzothiophen-5-yl)-2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
SMILESCc1ccc(S(=O)(=O)N2CCC(C(F)(F)C(O)c3ccc4sccc4c3)CC2)cc1
InChIInChI=1S/C22H23F2NO3S2/c1-15-2-5-19(6-3-15)30(27,28)25-11-8-18(9-12-25)22(23,24)21(26)17-4-7-20-16(14-17)10-13-29-20/h2-7,10,13-14,18,21,26H,8-9,11-12H2,1H3
InChIKeyFOLGFDQGZTVXSK-UHFFFAOYSA-N
XLogP4.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol?
The IUPAC name of 1-(1-benzothiophen-5-yl)-2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol (CID 166441519) is 1-(1-benzothiophen-5-yl)-2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol is Cc1ccc(S(=O)(=O)N2CCC(C(F)(F)C(O)c3ccc4sccc4c3)CC2)cc1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol?
The InChIKey is FOLGFDQGZTVXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO3S2/c1-15-2-5-19(6-3-15)30(27,28)25-11-8-18(9-12-25)22(23,24)21(26)17-4-7-20-16(14-17)10-13-29-20/h2-7,10,13-14,18,21,26H,8-9,11-12H2,1H3.
What are the key properties of 1-(1-benzothiophen-5-yl)-2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol?
1-(1-benzothiophen-5-yl)-2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol has a molecular weight of 451.56 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-2,2-difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol is sourced from PubChem (CID 166441519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).