(3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one

C21H23NO3S — CID 134154388

IUPAC(3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
SMILESO=C1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H23NO3S/c23-20-14-8-7-13-19-21(20)18(16-9-3-1-4-10-16)15-22(19)26(24,25)17-11-5-2-6-12-17/h1-6,9-12,18-19,21H,7-8,13-15H2/t18-,19-,21-/m1/s1
InChIKeyHGOCZJSDHNELIL-SFHLNBCPSA-N
MW369.49 g/mol
LogP3.60
Rot. Bonds3

About (3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one

(3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one (PubChem CID 134154388) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is (3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one.

Molecular Properties

Compound Name(3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
PubChem CID134154388
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name(3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
SMILESO=C1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H23NO3S/c23-20-14-8-7-13-19-21(20)18(16-9-3-1-4-10-16)15-22(19)26(24,25)17-11-5-2-6-12-17/h1-6,9-12,18-19,21H,7-8,13-15H2/t18-,19-,21-/m1/s1
InChIKeyHGOCZJSDHNELIL-SFHLNBCPSA-N
XLogP3.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one?
The IUPAC name of (3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one (CID 134154388) is (3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one.
What is the SMILES notation for (3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one?
The canonical SMILES for (3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one is O=C1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CN2S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one?
The InChIKey is HGOCZJSDHNELIL-SFHLNBCPSA-N. The full InChI is InChI=1S/C21H23NO3S/c23-20-14-8-7-13-19-21(20)18(16-9-3-1-4-10-16)15-22(19)26(24,25)17-11-5-2-6-12-17/h1-6,9-12,18-19,21H,7-8,13-15H2/t18-,19-,21-/m1/s1.
What are the key properties of (3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one?
(3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one has a molecular weight of 369.49 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one is sourced from PubChem (CID 134154388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).