N-[(3S,4S)-3-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-hydroxy-2-methylpropanoyl)-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide

C24H27F3N2O4S — CID 171803083

IUPACN-[(3S,4S)-3-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-hydroxy-2-methylpropanoyl)-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide
SMILESCC(C)(O)C(=O)N1C2CC(C2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(F)c2F)c1F
InChIInChI=1S/C24H27F3N2O4S/c1-24(2,31)23(30)29-15-10-14(11-15)22(28-34(3,32)33)19(29)12-13-6-4-7-16(20(13)26)17-8-5-9-18(25)21(17)27/h4-9,14-15,19,22,28,31H,10-12H2,1-3H3/t14?,15?,19-,22-/m0/s1
InChIKeyDWEMGPGDIHZFSH-BTEPWHOTSA-N
MW496.55 g/mol
LogP2.99
Rot. Bonds6

About N-[(3S,4S)-3-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-hydroxy-2-methylpropanoyl)-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide

N-[(3S,4S)-3-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-hydroxy-2-methylpropanoyl)-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide (PubChem CID 171803083) has the molecular formula C24H27F3N2O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-hydroxy-2-methylpropanoyl)-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-3-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-hydroxy-2-methylpropanoyl)-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide
PubChem CID171803083
Molecular FormulaC24H27F3N2O4S
Molecular Weight496.55 g/mol
Exact Mass496.16
IUPAC NameN-[(3S,4S)-3-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-hydroxy-2-methylpropanoyl)-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide
SMILESCC(C)(O)C(=O)N1C2CC(C2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(F)c2F)c1F
InChIInChI=1S/C24H27F3N2O4S/c1-24(2,31)23(30)29-15-10-14(11-15)22(28-34(3,32)33)19(29)12-13-6-4-7-16(20(13)26)17-8-5-9-18(25)21(17)27/h4-9,14-15,19,22,28,31H,10-12H2,1-3H3/t14?,15?,19-,22-/m0/s1
InChIKeyDWEMGPGDIHZFSH-BTEPWHOTSA-N
XLogP2.99
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(3S,4S)-3-[(2-fluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 177253393
tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171802919
tert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171803005
(2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
CID 154617426
N-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 154617503
[(2R)-1-[(3S,4S)-3-[[3-(3-cyano-5-fluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate
CID 177253372
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide;methane
CID 172875778
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide;hydrate
CID 169492940
N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154616997
N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 154617133
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461230
N-[(6S,7S)-6-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036590

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-hydroxy-2-methylpropanoyl)-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4S)-3-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-hydroxy-2-methylpropanoyl)-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide (CID 171803083) is N-[(3S,4S)-3-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-hydroxy-2-methylpropanoyl)-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4S)-3-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-hydroxy-2-methylpropanoyl)-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4S)-3-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-hydroxy-2-methylpropanoyl)-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide is CC(C)(O)C(=O)N1C2CC(C2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(F)c2F)c1F.
What is the InChIKey of N-[(3S,4S)-3-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-hydroxy-2-methylpropanoyl)-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide?
The InChIKey is DWEMGPGDIHZFSH-BTEPWHOTSA-N. The full InChI is InChI=1S/C24H27F3N2O4S/c1-24(2,31)23(30)29-15-10-14(11-15)22(28-34(3,32)33)19(29)12-13-6-4-7-16(20(13)26)17-8-5-9-18(25)21(17)27/h4-9,14-15,19,22,28,31H,10-12H2,1-3H3/t14?,15?,19-,22-/m0/s1.
What are the key properties of N-[(3S,4S)-3-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-hydroxy-2-methylpropanoyl)-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide?
N-[(3S,4S)-3-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-hydroxy-2-methylpropanoyl)-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide has a molecular weight of 496.55 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-hydroxy-2-methylpropanoyl)-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide is sourced from PubChem (CID 171803083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).