(2S,3R,5aR,9aR)-3-bromo-5-(4-methylphenyl)sulfonyl-2-phenyl-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]oxazepine

C22H26BrNO3S — CID 71560607

IUPAC(2S,3R,5aR,9aR)-3-bromo-5-(4-methylphenyl)sulfonyl-2-phenyl-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]oxazepine
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](Br)[C@H](c3ccccc3)O[C@@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C22H26BrNO3S/c1-16-11-13-18(14-12-16)28(25,26)24-15-19(23)22(17-7-3-2-4-8-17)27-21-10-6-5-9-20(21)24/h2-4,7-8,11-14,19-22H,5-6,9-10,15H2,1H3/t19-,20-,21-,22+/m1/s1
InChIKeyJSWROMULLJHVIK-YSFYHYPLSA-N
MW464.43 g/mol
LogP4.83
Rot. Bonds3

About (2S,3R,5aR,9aR)-3-bromo-5-(4-methylphenyl)sulfonyl-2-phenyl-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]oxazepine

(2S,3R,5aR,9aR)-3-bromo-5-(4-methylphenyl)sulfonyl-2-phenyl-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]oxazepine (PubChem CID 71560607) has the molecular formula C22H26BrNO3S and a molecular weight of 464.43 g/mol. Its IUPAC name is (2S,3R,5aR,9aR)-3-bromo-5-(4-methylphenyl)sulfonyl-2-phenyl-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]oxazepine.

Molecular Properties

Compound Name(2S,3R,5aR,9aR)-3-bromo-5-(4-methylphenyl)sulfonyl-2-phenyl-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]oxazepine
PubChem CID71560607
Molecular FormulaC22H26BrNO3S
Molecular Weight464.43 g/mol
Exact Mass463.08
IUPAC Name(2S,3R,5aR,9aR)-3-bromo-5-(4-methylphenyl)sulfonyl-2-phenyl-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]oxazepine
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](Br)[C@H](c3ccccc3)O[C@@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C22H26BrNO3S/c1-16-11-13-18(14-12-16)28(25,26)24-15-19(23)22(17-7-3-2-4-8-17)27-21-10-6-5-9-20(21)24/h2-4,7-8,11-14,19-22H,5-6,9-10,15H2,1H3/t19-,20-,21-,22+/m1/s1
InChIKeyJSWROMULLJHVIK-YSFYHYPLSA-N
XLogP4.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S,3R,5aR,9aR)-3-bromo-5-(4-methylphenyl)sulfonyl-2-phenyl-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]oxazepine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5aR,9aR)-3-bromo-5-(4-methylphenyl)sulfonyl-2-phenyl-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]oxazepine?
The IUPAC name of (2S,3R,5aR,9aR)-3-bromo-5-(4-methylphenyl)sulfonyl-2-phenyl-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]oxazepine (CID 71560607) is (2S,3R,5aR,9aR)-3-bromo-5-(4-methylphenyl)sulfonyl-2-phenyl-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]oxazepine.
What is the SMILES notation for (2S,3R,5aR,9aR)-3-bromo-5-(4-methylphenyl)sulfonyl-2-phenyl-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]oxazepine?
The canonical SMILES for (2S,3R,5aR,9aR)-3-bromo-5-(4-methylphenyl)sulfonyl-2-phenyl-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]oxazepine is Cc1ccc(S(=O)(=O)N2C[C@@H](Br)[C@H](c3ccccc3)O[C@@H]3CCCC[C@H]32)cc1.
What is the InChIKey of (2S,3R,5aR,9aR)-3-bromo-5-(4-methylphenyl)sulfonyl-2-phenyl-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]oxazepine?
The InChIKey is JSWROMULLJHVIK-YSFYHYPLSA-N. The full InChI is InChI=1S/C22H26BrNO3S/c1-16-11-13-18(14-12-16)28(25,26)24-15-19(23)22(17-7-3-2-4-8-17)27-21-10-6-5-9-20(21)24/h2-4,7-8,11-14,19-22H,5-6,9-10,15H2,1H3/t19-,20-,21-,22+/m1/s1.
What are the key properties of (2S,3R,5aR,9aR)-3-bromo-5-(4-methylphenyl)sulfonyl-2-phenyl-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]oxazepine?
(2S,3R,5aR,9aR)-3-bromo-5-(4-methylphenyl)sulfonyl-2-phenyl-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]oxazepine has a molecular weight of 464.43 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5aR,9aR)-3-bromo-5-(4-methylphenyl)sulfonyl-2-phenyl-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]oxazepine is sourced from PubChem (CID 71560607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).