(3S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide

C25H29N3O3S — CID 86269130

IUPAC(3S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3NC4CCC3CC4)cc2)cc1
InChIInChI=1S/C25H29N3O3S/c1-2-32(30,31)23-13-9-19(10-14-23)18-5-3-17(4-6-18)15-22(16-26)28-25(29)24-20-7-11-21(27-24)12-8-20/h3-6,9-10,13-14,20-22,24,27H,2,7-8,11-12,15H2,1H3,(H,28,29)/t20?,21?,22-,24-/m0/s1
InChIKeyVYCQXWJLCVEDQL-AELPEBTASA-N
MW451.59 g/mol
LogP3.23
Rot. Bonds7

About (3S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide

(3S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 86269130) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID86269130
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name(3S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3NC4CCC3CC4)cc2)cc1
InChIInChI=1S/C25H29N3O3S/c1-2-32(30,31)23-13-9-19(10-14-23)18-5-3-17(4-6-18)15-22(16-26)28-25(29)24-20-7-11-21(27-24)12-8-20/h3-6,9-10,13-14,20-22,24,27H,2,7-8,11-12,15H2,1H3,(H,28,29)/t20?,21?,22-,24-/m0/s1
InChIKeyVYCQXWJLCVEDQL-AELPEBTASA-N
XLogP3.23
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide (CID 86269130) is (3S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide is CCS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3NC4CCC3CC4)cc2)cc1.
What is the InChIKey of (3S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is VYCQXWJLCVEDQL-AELPEBTASA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-2-32(30,31)23-13-9-19(10-14-23)18-5-3-17(4-6-18)15-22(16-26)28-25(29)24-20-7-11-21(27-24)12-8-20/h3-6,9-10,13-14,20-22,24,27H,2,7-8,11-12,15H2,1H3,(H,28,29)/t20?,21?,22-,24-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
(3S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 86269130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).