2-[3-(oxan-4-ylmethyl)-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

C25H31F3N2O4S2 — CID 87058101

IUPAC2-[3-(oxan-4-ylmethyl)-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)CC2CC2CCOCC2)cc1)C(F)(F)F
InChIInChI=1S/C25H31F3N2O4S2/c1-24(31,25(26,27)28)19-6-8-20(9-7-19)30-13-12-29(17-21(30)16-18-10-14-34-15-11-18)36(32,33)23-5-3-2-4-22(23)35/h2-3,5-9,18,21,31H,4,10-17H2,1H3
InChIKeyFGELGOOJIWFSBC-UHFFFAOYSA-N
MW544.66 g/mol
LogP4.31
Rot. Bonds6

About 2-[3-(oxan-4-ylmethyl)-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

2-[3-(oxan-4-ylmethyl)-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 87058101) has the molecular formula C25H31F3N2O4S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 2-[3-(oxan-4-ylmethyl)-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-[3-(oxan-4-ylmethyl)-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
PubChem CID87058101
Molecular FormulaC25H31F3N2O4S2
Molecular Weight544.66 g/mol
Exact Mass544.17
IUPAC Name2-[3-(oxan-4-ylmethyl)-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)CC2CC2CCOCC2)cc1)C(F)(F)F
InChIInChI=1S/C25H31F3N2O4S2/c1-24(31,25(26,27)28)19-6-8-20(9-7-19)30-13-12-29(17-21(30)16-18-10-14-34-15-11-18)36(32,33)23-5-3-2-4-22(23)35/h2-3,5-9,18,21,31H,4,10-17H2,1H3
InChIKeyFGELGOOJIWFSBC-UHFFFAOYSA-N
XLogP4.31
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxan-4-ylmethyl)-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-[3-(oxan-4-ylmethyl)-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 87058101) is 2-[3-(oxan-4-ylmethyl)-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-[3-(oxan-4-ylmethyl)-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-[3-(oxan-4-ylmethyl)-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is CC(O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)CC2CC2CCOCC2)cc1)C(F)(F)F.
What is the InChIKey of 2-[3-(oxan-4-ylmethyl)-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The InChIKey is FGELGOOJIWFSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O4S2/c1-24(31,25(26,27)28)19-6-8-20(9-7-19)30-13-12-29(17-21(30)16-18-10-14-34-15-11-18)36(32,33)23-5-3-2-4-22(23)35/h2-3,5-9,18,21,31H,4,10-17H2,1H3.
What are the key properties of 2-[3-(oxan-4-ylmethyl)-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
2-[3-(oxan-4-ylmethyl)-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione has a molecular weight of 544.66 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxan-4-ylmethyl)-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87058101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).