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

C24H27N3O3S — CID 86269540

IUPAC(3S)-N-[(1S)-1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3NC4CCC3CC4)cc2)cc1
InChIInChI=1S/C24H27N3O3S/c1-31(29,30)22-12-8-18(9-13-22)17-4-2-16(3-5-17)14-21(15-25)27-24(28)23-19-6-10-20(26-23)11-7-19/h2-5,8-9,12-13,19-21,23,26H,6-7,10-11,14H2,1H3,(H,27,28)/t19?,20?,21-,23-/m0/s1
InChIKeyAOJJBOPIQYRTLE-JRJYRQGGSA-N
MW437.57 g/mol
LogP2.84
Rot. Bonds6

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

(3S)-N-[(1S)-1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 86269540) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID86269540
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(3S)-N-[(1S)-1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3NC4CCC3CC4)cc2)cc1
InChIInChI=1S/C24H27N3O3S/c1-31(29,30)22-12-8-18(9-13-22)17-4-2-16(3-5-17)14-21(15-25)27-24(28)23-19-6-10-20(26-23)11-7-19/h2-5,8-9,12-13,19-21,23,26H,6-7,10-11,14H2,1H3,(H,27,28)/t19?,20?,21-,23-/m0/s1
InChIKeyAOJJBOPIQYRTLE-JRJYRQGGSA-N
XLogP2.84
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.84
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-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide (CID 86269540) is (3S)-N-[(1S)-1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide is CS(=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-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is AOJJBOPIQYRTLE-JRJYRQGGSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-31(29,30)22-12-8-18(9-13-22)17-4-2-16(3-5-17)14-21(15-25)27-24(28)23-19-6-10-20(26-23)11-7-19/h2-5,8-9,12-13,19-21,23,26H,6-7,10-11,14H2,1H3,(H,27,28)/t19?,20?,21-,23-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
(3S)-N-[(1S)-1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 2.84, 6 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-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 86269540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).