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

C24H28N4O3S — CID 89472129

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cc1
InChIInChI=1S/C24H28N4O3S/c1-28(2)32(30,31)22-11-8-18(9-12-22)17-5-3-16(4-6-17)13-21(15-25)27-24(29)23-19-7-10-20(14-19)26-23/h3-6,8-9,11-12,19-21,23,26H,7,10,13-14H2,1-2H3,(H,27,29)/t19-,20+,21-,23-/m0/s1
InChIKeyLPNYTJBFWVIIPA-KGSLCBSSSA-N
MW452.58 g/mol
LogP2.30
Rot. Bonds7

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89472129) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(dimethylsulfamoyl)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-(dimethylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89472129
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cc1
InChIInChI=1S/C24H28N4O3S/c1-28(2)32(30,31)22-11-8-18(9-12-22)17-5-3-16(4-6-17)13-21(15-25)27-24(29)23-19-7-10-20(14-19)26-23/h3-6,8-9,11-12,19-21,23,26H,7,10,13-14H2,1-2H3,(H,27,29)/t19-,20+,21-,23-/m0/s1
InChIKeyLPNYTJBFWVIIPA-KGSLCBSSSA-N
XLogP2.30
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.30
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-[4-(dimethylsulfamoyl)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-(dimethylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89472129) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(dimethylsulfamoyl)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-(dimethylsulfamoyl)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-(dimethylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN(C)S(=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-(dimethylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is LPNYTJBFWVIIPA-KGSLCBSSSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-28(2)32(30,31)22-11-8-18(9-12-22)17-5-3-16(4-6-17)13-21(15-25)27-24(29)23-19-7-10-20(14-19)26-23/h3-6,8-9,11-12,19-21,23,26H,7,10,13-14H2,1-2H3,(H,27,29)/t19-,20+,21-,23-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 2.30, 7 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-[4-(dimethylsulfamoyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89472129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).