N-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide

C21H24F2N2O2S — CID 171803058

IUPACN-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)NC2CC1(F)C2
InChIInChI=1S/C21H24F2N2O2S/c1-2-28(26,27)25-20-18(24-16-12-21(20,23)13-16)11-15-9-6-10-17(19(15)22)14-7-4-3-5-8-14/h3-10,16,18,20,24-25H,2,11-13H2,1H3/t16?,18-,20+,21?/m0/s1
InChIKeyFNMQWBZQEMVHJY-ONCWYMQZSA-N
MW406.50 g/mol
LogP3.19
Rot. Bonds6

About N-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide

N-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide (PubChem CID 171803058) has the molecular formula C21H24F2N2O2S and a molecular weight of 406.50 g/mol. Its IUPAC name is N-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide
PubChem CID171803058
Molecular FormulaC21H24F2N2O2S
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC NameN-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)NC2CC1(F)C2
InChIInChI=1S/C21H24F2N2O2S/c1-2-28(26,27)25-20-18(24-16-12-21(20,23)13-16)11-15-9-6-10-17(19(15)22)14-7-4-3-5-8-14/h3-10,16,18,20,24-25H,2,11-13H2,1H3/t16?,18-,20+,21?/m0/s1
InChIKeyFNMQWBZQEMVHJY-ONCWYMQZSA-N
XLogP3.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617031
N-[6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 162749698
N-[(2S,3R)-1-(1,2-dihydroxy-2-methylpropyl)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 166729624
(2S,3R)-N-(ethylsulfonimidoyl)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-amine
CID 177365727
ethyl (2S,3R)-3-(ethylsulfonylamino)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 154617358
N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617280
N-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617565
N-[(2S,3R)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617317
(2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 155025705
1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 162749678
N-[(3S,4S)-3-[[2-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide
CID 171803041
(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-(2-hydroxyethyl)-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036643

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide?
The IUPAC name of N-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide (CID 171803058) is N-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide?
The canonical SMILES for N-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)NC2CC1(F)C2.
What is the InChIKey of N-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide?
The InChIKey is FNMQWBZQEMVHJY-ONCWYMQZSA-N. The full InChI is InChI=1S/C21H24F2N2O2S/c1-2-28(26,27)25-20-18(24-16-12-21(20,23)13-16)11-15-9-6-10-17(19(15)22)14-7-4-3-5-8-14/h3-10,16,18,20,24-25H,2,11-13H2,1H3/t16?,18-,20+,21?/m0/s1.
What are the key properties of N-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide?
N-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide has a molecular weight of 406.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide is sourced from PubChem (CID 171803058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).