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

C27H23F3N2O5S — CID 156879387

IUPACN-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)cc1
InChIInChI=1S/C27H23F3N2O5S/c1-15(33)31-38(35,36)20-5-2-16(3-6-20)25-26-23(12-18(28)13-24(26)34)32(19-4-7-21(29)22(30)14-19)27(25)17-8-10-37-11-9-17/h2-7,12-14,17,34H,8-11H2,1H3,(H,31,33)
InChIKeyOSSQXHWEVRAVMC-UHFFFAOYSA-N
MW544.55 g/mol
LogP5.14
Rot. Bonds5

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

N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfonylacetamide (PubChem CID 156879387) has the molecular formula C27H23F3N2O5S and a molecular weight of 544.55 g/mol. Its IUPAC name is N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfonylacetamide
PubChem CID156879387
Molecular FormulaC27H23F3N2O5S
Molecular Weight544.55 g/mol
Exact Mass544.13
IUPAC NameN-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)cc1
InChIInChI=1S/C27H23F3N2O5S/c1-15(33)31-38(35,36)20-5-2-16(3-6-20)25-26-23(12-18(28)13-24(26)34)32(19-4-7-21(29)22(30)14-19)27(25)17-8-10-37-11-9-17/h2-7,12-14,17,34H,8-11H2,1H3,(H,31,33)
InChIKeyOSSQXHWEVRAVMC-UHFFFAOYSA-N
XLogP5.14
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]sulfonylacetamide?
The IUPAC name of N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfonylacetamide (CID 156879387) is N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(-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]sulfonylacetamide?
The InChIKey is OSSQXHWEVRAVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O5S/c1-15(33)31-38(35,36)20-5-2-16(3-6-20)25-26-23(12-18(28)13-24(26)34)32(19-4-7-21(29)22(30)14-19)27(25)17-8-10-37-11-9-17/h2-7,12-14,17,34H,8-11H2,1H3,(H,31,33).
What are the key properties of N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfonylacetamide?
N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfonylacetamide has a molecular weight of 544.55 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]sulfonylacetamide is sourced from PubChem (CID 156879387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).