(E)-1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenylbut-3-en-2-ol

C22H25F2NO3S — CID 166441528

IUPAC(E)-1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenylbut-3-en-2-ol
SMILESCc1ccc(S(=O)(=O)N2CCC(C(F)(F)C(O)/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C22H25F2NO3S/c1-17-7-10-20(11-8-17)29(27,28)25-15-13-19(14-16-25)22(23,24)21(26)12-9-18-5-3-2-4-6-18/h2-12,19,21,26H,13-16H2,1H3/b12-9+
InChIKeyNUFDKUIITLBQDW-FMIVXFBMSA-N
MW421.51 g/mol
LogP4.11
Rot. Bonds6

About (E)-1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenylbut-3-en-2-ol

(E)-1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenylbut-3-en-2-ol (PubChem CID 166441528) has the molecular formula C22H25F2NO3S and a molecular weight of 421.51 g/mol. Its IUPAC name is (E)-1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenylbut-3-en-2-ol
PubChem CID166441528
Molecular FormulaC22H25F2NO3S
Molecular Weight421.51 g/mol
Exact Mass421.15
IUPAC Name(E)-1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenylbut-3-en-2-ol
SMILESCc1ccc(S(=O)(=O)N2CCC(C(F)(F)C(O)/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C22H25F2NO3S/c1-17-7-10-20(11-8-17)29(27,28)25-15-13-19(14-16-25)22(23,24)21(26)12-9-18-5-3-2-4-6-18/h2-12,19,21,26H,13-16H2,1H3/b12-9+
InChIKeyNUFDKUIITLBQDW-FMIVXFBMSA-N
XLogP4.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenylbut-3-en-2-ol?
The IUPAC name of (E)-1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenylbut-3-en-2-ol (CID 166441528) is (E)-1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenylbut-3-en-2-ol.
What is the SMILES notation for (E)-1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenylbut-3-en-2-ol?
The canonical SMILES for (E)-1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenylbut-3-en-2-ol is Cc1ccc(S(=O)(=O)N2CCC(C(F)(F)C(O)/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of (E)-1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenylbut-3-en-2-ol?
The InChIKey is NUFDKUIITLBQDW-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H25F2NO3S/c1-17-7-10-20(11-8-17)29(27,28)25-15-13-19(14-16-25)22(23,24)21(26)12-9-18-5-3-2-4-6-18/h2-12,19,21,26H,13-16H2,1H3/b12-9+.
What are the key properties of (E)-1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenylbut-3-en-2-ol?
(E)-1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenylbut-3-en-2-ol has a molecular weight of 421.51 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenylbut-3-en-2-ol is sourced from PubChem (CID 166441528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).