(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C23H25N3O3S — CID 89471799

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)c1
InChIInChI=1S/C23H25N3O3S/c1-30(28,29)21-4-2-3-17(13-21)16-7-5-15(6-8-16)11-20(14-24)26-23(27)22-18-9-10-19(12-18)25-22/h2-8,13,18-20,22,25H,9-12H2,1H3,(H,26,27)/t18-,19+,20-,22-/m0/s1
InChIKeyWPBQFLFJUYNOOT-IIZPIQPGSA-N
MW423.54 g/mol
LogP2.45
Rot. Bonds6

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471799) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471799
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)c1
InChIInChI=1S/C23H25N3O3S/c1-30(28,29)21-4-2-3-17(13-21)16-7-5-15(6-8-16)11-20(14-24)26-23(27)22-18-9-10-19(12-18)25-22/h2-8,13,18-20,22,25H,9-12H2,1H3,(H,26,27)/t18-,19+,20-,22-/m0/s1
InChIKeyWPBQFLFJUYNOOT-IIZPIQPGSA-N
XLogP2.45
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471799) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CS(=O)(=O)c1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)c1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is WPBQFLFJUYNOOT-IIZPIQPGSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-30(28,29)21-4-2-3-17(13-21)16-7-5-15(6-8-16)11-20(14-24)26-23(27)22-18-9-10-19(12-18)25-22/h2-8,13,18-20,22,25H,9-12H2,1H3,(H,26,27)/t18-,19+,20-,22-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).