4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzenesulfinamide

C25H21F3N2O3S — CID 156878720

IUPAC4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzenesulfinamide
SMILESNS(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)cc1
InChIInChI=1S/C25H21F3N2O3S/c26-16-11-21-24(22(31)12-16)23(14-1-4-18(5-2-14)34(29)32)25(15-7-9-33-10-8-15)30(21)17-3-6-19(27)20(28)13-17/h1-6,11-13,15,31H,7-10,29H2
InChIKeyJXIMKVOALRVNNK-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.30
Rot. Bonds4

About 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzenesulfinamide

4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzenesulfinamide (PubChem CID 156878720) has the molecular formula C25H21F3N2O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzenesulfinamide.

Molecular Properties

Compound Name4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzenesulfinamide
PubChem CID156878720
Molecular FormulaC25H21F3N2O3S
Molecular Weight486.52 g/mol
Exact Mass486.12
IUPAC Name4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzenesulfinamide
SMILESNS(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)cc1
InChIInChI=1S/C25H21F3N2O3S/c26-16-11-21-24(22(31)12-16)23(14-1-4-18(5-2-14)34(29)32)25(15-7-9-33-10-8-15)30(21)17-3-6-19(27)20(28)13-17/h1-6,11-13,15,31H,7-10,29H2
InChIKeyJXIMKVOALRVNNK-UHFFFAOYSA-N
XLogP5.30
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-Fluorophenyl)carbazol-4-ol
CID 132527668
1-(Benzenesulfonyl)-2-(4-fluorophenyl)-4-phenylmethoxyindole
CID 135323019
4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[(3S)-oxan-3-yl]indol-3-yl]-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid
CID 156878279
4-[1-(4-Fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid
CID 156878314
6-Fluoro-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-4-ol
CID 156878358
N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]methanesulfonamide
CID 156878441
1-(4-Fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-4-ol
CID 156878622
1-(3,4-Difluorophenyl)-6-fluoro-3-(3-methylsulfonylphenyl)-2-(oxan-4-yl)indol-4-ol
CID 156878718
1-(3,4-Difluorophenyl)-6-fluoro-3-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)indol-4-ol
CID 156878887
4-[1-(4-Fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 156878934
6-Fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-4-ol
CID 156879129
4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfinylbenzamide
CID 156879221

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzenesulfinamide?
The IUPAC name of 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzenesulfinamide (CID 156878720) is 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzenesulfinamide.
What is the SMILES notation for 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzenesulfinamide?
The canonical SMILES for 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzenesulfinamide is NS(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)cc1.
What is the InChIKey of 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzenesulfinamide?
The InChIKey is JXIMKVOALRVNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3S/c26-16-11-21-24(22(31)12-16)23(14-1-4-18(5-2-14)34(29)32)25(15-7-9-33-10-8-15)30(21)17-3-6-19(27)20(28)13-17/h1-6,11-13,15,31H,7-10,29H2.
What are the key properties of 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzenesulfinamide?
4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzenesulfinamide has a molecular weight of 486.52 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzenesulfinamide is sourced from PubChem (CID 156878720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).