(3aR,5S,6aR)-5-(benzenesulfonyl)-3-(3-bromophenyl)-5-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole

C24H20BrNO3S — CID 101477594

IUPAC(3aR,5S,6aR)-5-(benzenesulfonyl)-3-(3-bromophenyl)-5-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole
SMILESO=S(=O)(c1ccccc1)[C@@]1(c2ccccc2)C[C@@H]2C(c3cccc(Br)c3)=NO[C@@H]2C1
InChIInChI=1S/C24H20BrNO3S/c25-19-11-7-8-17(14-19)23-21-15-24(16-22(21)29-26-23,18-9-3-1-4-10-18)30(27,28)20-12-5-2-6-13-20/h1-14,21-22H,15-16H2/t21-,22+,24-/m0/s1
InChIKeyOIVKVBURUSQOPH-ZDXQCDESSA-N
MW482.40 g/mol
LogP5.33
Rot. Bonds4

About (3aR,5S,6aR)-5-(benzenesulfonyl)-3-(3-bromophenyl)-5-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole

(3aR,5S,6aR)-5-(benzenesulfonyl)-3-(3-bromophenyl)-5-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole (PubChem CID 101477594) has the molecular formula C24H20BrNO3S and a molecular weight of 482.40 g/mol. Its IUPAC name is (3aR,5S,6aR)-5-(benzenesulfonyl)-3-(3-bromophenyl)-5-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole.

Molecular Properties

Compound Name(3aR,5S,6aR)-5-(benzenesulfonyl)-3-(3-bromophenyl)-5-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole
PubChem CID101477594
Molecular FormulaC24H20BrNO3S
Molecular Weight482.40 g/mol
Exact Mass481.03
IUPAC Name(3aR,5S,6aR)-5-(benzenesulfonyl)-3-(3-bromophenyl)-5-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole
SMILESO=S(=O)(c1ccccc1)[C@@]1(c2ccccc2)C[C@@H]2C(c3cccc(Br)c3)=NO[C@@H]2C1
InChIInChI=1S/C24H20BrNO3S/c25-19-11-7-8-17(14-19)23-21-15-24(16-22(21)29-26-23,18-9-3-1-4-10-18)30(27,28)20-12-5-2-6-13-20/h1-14,21-22H,15-16H2/t21-,22+,24-/m0/s1
InChIKeyOIVKVBURUSQOPH-ZDXQCDESSA-N
XLogP5.33
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6aR)-5-(benzenesulfonyl)-3-(3-bromophenyl)-5-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole?
The IUPAC name of (3aR,5S,6aR)-5-(benzenesulfonyl)-3-(3-bromophenyl)-5-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole (CID 101477594) is (3aR,5S,6aR)-5-(benzenesulfonyl)-3-(3-bromophenyl)-5-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole.
What is the SMILES notation for (3aR,5S,6aR)-5-(benzenesulfonyl)-3-(3-bromophenyl)-5-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole?
The canonical SMILES for (3aR,5S,6aR)-5-(benzenesulfonyl)-3-(3-bromophenyl)-5-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole is O=S(=O)(c1ccccc1)[C@@]1(c2ccccc2)C[C@@H]2C(c3cccc(Br)c3)=NO[C@@H]2C1.
What is the InChIKey of (3aR,5S,6aR)-5-(benzenesulfonyl)-3-(3-bromophenyl)-5-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole?
The InChIKey is OIVKVBURUSQOPH-ZDXQCDESSA-N. The full InChI is InChI=1S/C24H20BrNO3S/c25-19-11-7-8-17(14-19)23-21-15-24(16-22(21)29-26-23,18-9-3-1-4-10-18)30(27,28)20-12-5-2-6-13-20/h1-14,21-22H,15-16H2/t21-,22+,24-/m0/s1.
What are the key properties of (3aR,5S,6aR)-5-(benzenesulfonyl)-3-(3-bromophenyl)-5-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole?
(3aR,5S,6aR)-5-(benzenesulfonyl)-3-(3-bromophenyl)-5-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole has a molecular weight of 482.40 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aR)-5-(benzenesulfonyl)-3-(3-bromophenyl)-5-phenyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole is sourced from PubChem (CID 101477594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).