tert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate

C23H28ClFN2O4S2 — CID 171803005

IUPACtert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(C2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2csc(Cl)c2)c1F
InChIInChI=1S/C23H28ClFN2O4S2/c1-23(2,3)31-22(28)27-16-8-14(9-16)21(26-33(4,29)30)18(27)10-13-6-5-7-17(20(13)25)15-11-19(24)32-12-15/h5-7,11-12,14,16,18,21,26H,8-10H2,1-4H3/t14?,16?,18-,21-/m0/s1
InChIKeyHGYSTAGOYAYFGF-MULLKCFZSA-N
MW515.07 g/mol
LogP5.07
Rot. Bonds5

About tert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate

tert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate (PubChem CID 171803005) has the molecular formula C23H28ClFN2O4S2 and a molecular weight of 515.07 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
PubChem CID171803005
Molecular FormulaC23H28ClFN2O4S2
Molecular Weight515.07 g/mol
Exact Mass514.12
IUPAC Nametert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(C2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2csc(Cl)c2)c1F
InChIInChI=1S/C23H28ClFN2O4S2/c1-23(2,3)31-22(28)27-16-8-14(9-16)21(26-33(4,29)30)18(27)10-13-6-5-7-17(20(13)25)15-11-19(24)32-12-15/h5-7,11-12,14,16,18,21,26H,8-10H2,1-4H3/t14?,16?,18-,21-/m0/s1
InChIKeyHGYSTAGOYAYFGF-MULLKCFZSA-N
XLogP5.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.07
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171802919
[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
N-[(3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide
CID 171803105
[[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium
CID 174302487
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
[[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium
CID 174302907
[(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
[(2R)-1-[(3S,4S)-3-[(2,5-difluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate
CID 174302785
tert-butyl 3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-hydroxyimino-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171802931
tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate
CID 177365862
tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate
CID 177365974
N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-hydroxycyclobutanecarbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]methanesulfonamide
CID 178179927

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate?
The IUPAC name of 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) is tert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2CC(C2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2csc(Cl)c2)c1F.
What is the InChIKey of tert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate?
The InChIKey is HGYSTAGOYAYFGF-MULLKCFZSA-N. The full InChI is InChI=1S/C23H28ClFN2O4S2/c1-23(2,3)31-22(28)27-16-8-14(9-16)21(26-33(4,29)30)18(27)10-13-6-5-7-17(20(13)25)15-11-19(24)32-12-15/h5-7,11-12,14,16,18,21,26H,8-10H2,1-4H3/t14?,16?,18-,21-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate?
tert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate has a molecular weight of 515.07 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate is sourced from PubChem (CID 171803005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).