(1S,4S)-8-(benzenesulfonyl)-2-benzyl-2-azabicyclo[2.2.2]oct-7-ene-3,6-dione

C20H17NO4S — CID 98399169

IUPAC(1S,4S)-8-(benzenesulfonyl)-2-benzyl-2-azabicyclo[2.2.2]oct-7-ene-3,6-dione
SMILESO=C1C[C@H]2C(=O)N(Cc3ccccc3)[C@H]1C=C2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17NO4S/c22-18-11-16-19(26(24,25)15-9-5-2-6-10-15)12-17(18)21(20(16)23)13-14-7-3-1-4-8-14/h1-10,12,16-17H,11,13H2/t16-,17+/m1/s1
InChIKeyMNUVVQLLWRCHGX-SJORKVTESA-N
MW367.43 g/mol
LogP2.34
Rot. Bonds4

About (1S,4S)-8-(benzenesulfonyl)-2-benzyl-2-azabicyclo[2.2.2]oct-7-ene-3,6-dione

(1S,4S)-8-(benzenesulfonyl)-2-benzyl-2-azabicyclo[2.2.2]oct-7-ene-3,6-dione (PubChem CID 98399169) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is (1S,4S)-8-(benzenesulfonyl)-2-benzyl-2-azabicyclo[2.2.2]oct-7-ene-3,6-dione.

Molecular Properties

Compound Name(1S,4S)-8-(benzenesulfonyl)-2-benzyl-2-azabicyclo[2.2.2]oct-7-ene-3,6-dione
PubChem CID98399169
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name(1S,4S)-8-(benzenesulfonyl)-2-benzyl-2-azabicyclo[2.2.2]oct-7-ene-3,6-dione
SMILESO=C1C[C@H]2C(=O)N(Cc3ccccc3)[C@H]1C=C2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17NO4S/c22-18-11-16-19(26(24,25)15-9-5-2-6-10-15)12-17(18)21(20(16)23)13-14-7-3-1-4-8-14/h1-10,12,16-17H,11,13H2/t16-,17+/m1/s1
InChIKeyMNUVVQLLWRCHGX-SJORKVTESA-N
XLogP2.34
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4S)-8-(benzenesulfonyl)-2-benzyl-2-azabicyclo[2.2.2]oct-7-ene-3,6-dione with MolForge

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Related Compounds

(1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3,5-dione
CID 131863341
(3S)-2-benzyl-3-methyl-5,6,7,7a-tetrahydro-3H-cyclopenta[c]pyridin-1-one
CID 101352797
(4R)-1-benzyl-4-(hydroxymethyl)azetidin-2-one
CID 10856298
(1R,10S)-11-benzyl-11-azatricyclo[8.2.2.02,9]tetradeca-2(9),13-dien-12-one
CID 10990036
(3S,5R)-1-benzyl-5-methyl-3-phenylpyrrolidin-2-one
CID 102599255
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
2-benzyl-6-phenyl-2-azabicyclo[2.2.2]oct-5-en-3-one
CID 163067127
(3aS,7aS)-2-benzyl-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 701534
(3aR,7aR)-2-benzyl-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 701536
1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
CID 66575696
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
(3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-ethenylpyrrolidin-2-one
CID 10854724

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-8-(benzenesulfonyl)-2-benzyl-2-azabicyclo[2.2.2]oct-7-ene-3,6-dione?
The IUPAC name of (1S,4S)-8-(benzenesulfonyl)-2-benzyl-2-azabicyclo[2.2.2]oct-7-ene-3,6-dione (CID 98399169) is (1S,4S)-8-(benzenesulfonyl)-2-benzyl-2-azabicyclo[2.2.2]oct-7-ene-3,6-dione.
What is the SMILES notation for (1S,4S)-8-(benzenesulfonyl)-2-benzyl-2-azabicyclo[2.2.2]oct-7-ene-3,6-dione?
The canonical SMILES for (1S,4S)-8-(benzenesulfonyl)-2-benzyl-2-azabicyclo[2.2.2]oct-7-ene-3,6-dione is O=C1C[C@H]2C(=O)N(Cc3ccccc3)[C@H]1C=C2S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,4S)-8-(benzenesulfonyl)-2-benzyl-2-azabicyclo[2.2.2]oct-7-ene-3,6-dione?
The InChIKey is MNUVVQLLWRCHGX-SJORKVTESA-N. The full InChI is InChI=1S/C20H17NO4S/c22-18-11-16-19(26(24,25)15-9-5-2-6-10-15)12-17(18)21(20(16)23)13-14-7-3-1-4-8-14/h1-10,12,16-17H,11,13H2/t16-,17+/m1/s1.
What are the key properties of (1S,4S)-8-(benzenesulfonyl)-2-benzyl-2-azabicyclo[2.2.2]oct-7-ene-3,6-dione?
(1S,4S)-8-(benzenesulfonyl)-2-benzyl-2-azabicyclo[2.2.2]oct-7-ene-3,6-dione has a molecular weight of 367.43 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-8-(benzenesulfonyl)-2-benzyl-2-azabicyclo[2.2.2]oct-7-ene-3,6-dione is sourced from PubChem (CID 98399169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).