2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone

C20H20F3NO4S — CID 58147296

IUPAC2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone
SMILESO=C(CO)c1ccc2c(c1)CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)CCC2
InChIInChI=1S/C20H20F3NO4S/c21-20(22,23)17-5-7-18(8-6-17)29(27,28)24-10-1-2-14-3-4-16(19(26)13-25)12-15(14)9-11-24/h3-8,12,25H,1-2,9-11,13H2
InChIKeyVERPIGMLUIIVAS-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.06
Rot. Bonds4

About 2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone

2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone (PubChem CID 58147296) has the molecular formula C20H20F3NO4S and a molecular weight of 427.44 g/mol. Its IUPAC name is 2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone
PubChem CID58147296
Molecular FormulaC20H20F3NO4S
Molecular Weight427.44 g/mol
Exact Mass427.11
IUPAC Name2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone
SMILESO=C(CO)c1ccc2c(c1)CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)CCC2
InChIInChI=1S/C20H20F3NO4S/c21-20(22,23)17-5-7-18(8-6-17)29(27,28)24-10-1-2-14-3-4-16(19(26)13-25)12-15(14)9-11-24/h3-8,12,25H,1-2,9-11,13H2
InChIKeyVERPIGMLUIIVAS-UHFFFAOYSA-N
XLogP3.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone with MolForge

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Related Compounds

1-[5-fluoro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone
CID 58147200
1-[3-[3-(4-Fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone
CID 58147315
1-[3-[5-(3-fluorophenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]-2-hydroxyethanone
CID 58147365
1-[4,4-Dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone
CID 58147393
1-[4-({4-(Hydroxymethyl)-4-[3-(trifluoromethyl)benzyl]-1-piperidinyl}sulfonyl)phenyl]ethanone
CID 26329230
2-hydroxy-1-(3-propylsulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)ethanone
CID 58147407
8-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-3-benzazepin-5-one
CID 130304654
2-hydroxy-1-[1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone
CID 159631864

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone (CID 58147296) is 2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone is O=C(CO)c1ccc2c(c1)CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)CCC2.
What is the InChIKey of 2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone?
The InChIKey is VERPIGMLUIIVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4S/c21-20(22,23)17-5-7-18(8-6-17)29(27,28)24-10-1-2-14-3-4-16(19(26)13-25)12-15(14)9-11-24/h3-8,12,25H,1-2,9-11,13H2.
What are the key properties of 2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone?
2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone has a molecular weight of 427.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone is sourced from PubChem (CID 58147296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).