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

C24H27N3O3S — CID 89472125

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cc1
InChIInChI=1S/C24H27N3O3S/c1-2-31(29,30)22-11-8-18(9-12-22)17-5-3-16(4-6-17)13-21(15-25)27-24(28)23-19-7-10-20(14-19)26-23/h3-6,8-9,11-12,19-21,23,26H,2,7,10,13-14H2,1H3,(H,27,28)/t19-,20+,21-,23-/m0/s1
InChIKeyDHDOLROOYKWYTC-KGSLCBSSSA-N
MW437.57 g/mol
LogP2.84
Rot. Bonds7

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89472125) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89472125
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cc1
InChIInChI=1S/C24H27N3O3S/c1-2-31(29,30)22-11-8-18(9-12-22)17-5-3-16(4-6-17)13-21(15-25)27-24(28)23-19-7-10-20(14-19)26-23/h3-6,8-9,11-12,19-21,23,26H,2,7,10,13-14H2,1H3,(H,27,28)/t19-,20+,21-,23-/m0/s1
InChIKeyDHDOLROOYKWYTC-KGSLCBSSSA-N
XLogP2.84
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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 (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89472125) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)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-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CCS(=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-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is DHDOLROOYKWYTC-KGSLCBSSSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-2-31(29,30)22-11-8-18(9-12-22)17-5-3-16(4-6-17)13-21(15-25)27-24(28)23-19-7-10-20(14-19)26-23/h3-6,8-9,11-12,19-21,23,26H,2,7,10,13-14H2,1H3,(H,27,28)/t19-,20+,21-,23-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 2.84, 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-ethylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89472125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).