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

C26H23F3N2O4S — CID 156878441

IUPACN-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)cc1
InChIInChI=1S/C26H23F3N2O4S/c1-36(33,34)30-18-4-2-15(3-5-18)24-25-22(12-17(27)13-23(25)32)31(19-6-7-20(28)21(29)14-19)26(24)16-8-10-35-11-9-16/h2-7,12-14,16,30,32H,8-11H2,1H3
InChIKeyVHBSNLGASQFROI-UHFFFAOYSA-N
MW516.54 g/mol
LogP5.69
Rot. Bonds5

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

N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]methanesulfonamide (PubChem CID 156878441) has the molecular formula C26H23F3N2O4S and a molecular weight of 516.54 g/mol. Its IUPAC name is N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]methanesulfonamide
PubChem CID156878441
Molecular FormulaC26H23F3N2O4S
Molecular Weight516.54 g/mol
Exact Mass516.13
IUPAC NameN-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)cc1
InChIInChI=1S/C26H23F3N2O4S/c1-36(33,34)30-18-4-2-15(3-5-18)24-25-22(12-17(27)13-23(25)32)31(19-6-7-20(28)21(29)14-19)26(24)16-8-10-35-11-9-16/h2-7,12-14,16,30,32H,8-11H2,1H3
InChIKeyVHBSNLGASQFROI-UHFFFAOYSA-N
XLogP5.69
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[1-(2-fluorophenyl)sulfonyl-4-hydroxyindol-2-yl]sulfonylpiperidin-4-yl]methyl]methanesulfonamide
CID 21037011
(3,9-Diphenylcarbazol-2-yl) trifluoromethanesulfonate
CID 123764091
(9-Phenylcarbazol-4-yl) trifluoromethanesulfonate
CID 146291147
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
4-[1-(4-Fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid
CID 156878562
1-(4-Fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-4-ol
CID 156878622
2-[3-[1-(4-Fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]acetic acid
CID 156878666
1-(3,4-Difluorophenyl)-6-fluoro-3-(3-methylsulfonylphenyl)-2-(oxan-4-yl)indol-4-ol
CID 156878718
4-[1-(3,4-Difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzenesulfinamide
CID 156878720
2-[4-[1-(4-Fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]acetic acid
CID 156878726

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]methanesulfonamide (CID 156878441) is N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)cc1.
What is the InChIKey of N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]methanesulfonamide?
The InChIKey is VHBSNLGASQFROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4S/c1-36(33,34)30-18-4-2-15(3-5-18)24-25-22(12-17(27)13-23(25)32)31(19-6-7-20(28)21(29)14-19)26(24)16-8-10-35-11-9-16/h2-7,12-14,16,30,32H,8-11H2,1H3.
What are the key properties of N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]methanesulfonamide?
N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]methanesulfonamide has a molecular weight of 516.54 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 156878441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).