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

C23H26N4O3S — CID 86269343

IUPAC(3S)-N-[(1S)-1-cyano-2-[4-(4-sulfamoylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1)NC(=O)[C@H]1NC2CCC1CC2
InChIInChI=1S/C23H26N4O3S/c24-14-20(27-23(28)22-18-5-9-19(26-22)10-6-18)13-15-1-3-16(4-2-15)17-7-11-21(12-8-17)31(25,29)30/h1-4,7-8,11-12,18-20,22,26H,5-6,9-10,13H2,(H,27,28)(H2,25,29,30)/t18?,19?,20-,22-/m0/s1
InChIKeyNSXPQYOXGHDKCW-IRIHCNEDSA-N
MW438.55 g/mol
LogP2.08
Rot. Bonds6

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

(3S)-N-[(1S)-1-cyano-2-[4-(4-sulfamoylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 86269343) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-cyano-2-[4-(4-sulfamoylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-cyano-2-[4-(4-sulfamoylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID86269343
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name(3S)-N-[(1S)-1-cyano-2-[4-(4-sulfamoylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1)NC(=O)[C@H]1NC2CCC1CC2
InChIInChI=1S/C23H26N4O3S/c24-14-20(27-23(28)22-18-5-9-19(26-22)10-6-18)13-15-1-3-16(4-2-15)17-7-11-21(12-8-17)31(25,29)30/h1-4,7-8,11-12,18-20,22,26H,5-6,9-10,13H2,(H,27,28)(H2,25,29,30)/t18?,19?,20-,22-/m0/s1
InChIKeyNSXPQYOXGHDKCW-IRIHCNEDSA-N
XLogP2.08
TPSA125.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.08
H-Bond Donors ≤ 53
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-sulfamoylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-cyano-2-[4-(4-sulfamoylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide (CID 86269343) is (3S)-N-[(1S)-1-cyano-2-[4-(4-sulfamoylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-cyano-2-[4-(4-sulfamoylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-cyano-2-[4-(4-sulfamoylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide is N#C[C@H](Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1)NC(=O)[C@H]1NC2CCC1CC2.
What is the InChIKey of (3S)-N-[(1S)-1-cyano-2-[4-(4-sulfamoylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is NSXPQYOXGHDKCW-IRIHCNEDSA-N. The full InChI is InChI=1S/C23H26N4O3S/c24-14-20(27-23(28)22-18-5-9-19(26-22)10-6-18)13-15-1-3-16(4-2-15)17-7-11-21(12-8-17)31(25,29)30/h1-4,7-8,11-12,18-20,22,26H,5-6,9-10,13H2,(H,27,28)(H2,25,29,30)/t18?,19?,20-,22-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-cyano-2-[4-(4-sulfamoylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
(3S)-N-[(1S)-1-cyano-2-[4-(4-sulfamoylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 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-sulfamoylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 86269343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).