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

C23H26N4O3S — CID 89471956

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(methylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCNS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cc1
InChIInChI=1S/C23H26N4O3S/c1-25-31(29,30)21-10-7-17(8-11-21)16-4-2-15(3-5-16)12-20(14-24)27-23(28)22-18-6-9-19(13-18)26-22/h2-5,7-8,10-11,18-20,22,25-26H,6,9,12-13H2,1H3,(H,27,28)/t18-,19+,20-,22-/m0/s1
InChIKeyGKBALLNWHJEGEF-IIZPIQPGSA-N
MW438.55 g/mol
LogP1.95
Rot. Bonds7

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(methylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471956) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(methylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(methylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471956
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(methylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCNS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cc1
InChIInChI=1S/C23H26N4O3S/c1-25-31(29,30)21-10-7-17(8-11-21)16-4-2-15(3-5-16)12-20(14-24)27-23(28)22-18-6-9-19(13-18)26-22/h2-5,7-8,10-11,18-20,22,25-26H,6,9,12-13H2,1H3,(H,27,28)/t18-,19+,20-,22-/m0/s1
InChIKeyGKBALLNWHJEGEF-IIZPIQPGSA-N
XLogP1.95
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

IcatCXPZ-01
CID 66550979
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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(methylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(methylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471956) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(methylsulfamoyl)phenyl]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-[4-(methylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(methylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CNS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cc1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(methylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is GKBALLNWHJEGEF-IIZPIQPGSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-25-31(29,30)21-10-7-17(8-11-21)16-4-2-15(3-5-16)12-20(14-24)27-23(28)22-18-6-9-19(13-18)26-22/h2-5,7-8,10-11,18-20,22,25-26H,6,9,12-13H2,1H3,(H,27,28)/t18-,19+,20-,22-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(methylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(methylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 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-[4-(methylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).