(4aR,8aS)-4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C16H23NO3S — CID 100890896

IUPAC(4aR,8aS)-4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESO=S(=O)(CCc1ccccc1)N1CCO[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H23NO3S/c18-21(19,13-10-14-6-2-1-3-7-14)17-11-12-20-16-9-5-4-8-15(16)17/h1-3,6-7,15-16H,4-5,8-13H2/t15-,16+/m1/s1
InChIKeyYMIQBHSYQXWCNO-CVEARBPZSA-N
MW309.43 g/mol
LogP2.20
Rot. Bonds4

About (4aR,8aS)-4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

(4aR,8aS)-4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 100890896) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (4aR,8aS)-4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,8aS)-4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID100890896
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(4aR,8aS)-4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESO=S(=O)(CCc1ccccc1)N1CCO[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H23NO3S/c18-21(19,13-10-14-6-2-1-3-7-14)17-11-12-20-16-9-5-4-8-15(16)17/h1-3,6-7,15-16H,4-5,8-13H2/t15-,16+/m1/s1
InChIKeyYMIQBHSYQXWCNO-CVEARBPZSA-N
XLogP2.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 52985796
2-phenyl-3-(2-phenylethylsulfonyl)-1,3-oxazolidine
CID 110740382
2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)ethyl]isoindole-1,3-dione
CID 110312722
4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290144
4-[(2-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314594
4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314596
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
(2R)-2-methyl-4-(2-phenylethylsulfonyl)morpholine
CID 51710241
4-(2-chlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 47256567
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide
CID 61356533
2-benzyl-4-(2-phenylethylsulfonyl)morpholine
CID 110643972
4-[2-(2-fluorophenyl)ethylsulfonyl]-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine
CID 167899179

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aR,8aS)-4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 100890896) is (4aR,8aS)-4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aR,8aS)-4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aR,8aS)-4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is O=S(=O)(CCc1ccccc1)N1CCO[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aS)-4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is YMIQBHSYQXWCNO-CVEARBPZSA-N. The full InChI is InChI=1S/C16H23NO3S/c18-21(19,13-10-14-6-2-1-3-7-14)17-11-12-20-16-9-5-4-8-15(16)17/h1-3,6-7,15-16H,4-5,8-13H2/t15-,16+/m1/s1.
What are the key properties of (4aR,8aS)-4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aR,8aS)-4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 309.43 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 100890896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).