4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C16H23NO3S — CID 110314596

IUPAC4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCc1ccc(CS(=O)(=O)N2CCOC3CCCCC32)cc1
InChIInChI=1S/C16H23NO3S/c1-13-6-8-14(9-7-13)12-21(18,19)17-10-11-20-16-5-3-2-4-15(16)17/h6-9,15-16H,2-5,10-12H2,1H3
InChIKeyKVBZBCZDDWQJAV-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.47
Rot. Bonds3

About 4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 110314596) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID110314596
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCc1ccc(CS(=O)(=O)N2CCOC3CCCCC32)cc1
InChIInChI=1S/C16H23NO3S/c1-13-6-8-14(9-7-13)12-21(18,19)17-10-11-20-16-5-3-2-4-15(16)17/h6-9,15-16H,2-5,10-12H2,1H3
InChIKeyKVBZBCZDDWQJAV-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

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Related Compounds

2-cyclopropyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871849
4-[(2-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314594
3-methyl-4-[(4-methylphenyl)methylsulfonyl]-2-phenylmorpholine
CID 110728479
4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 52985796
(4aR,8aS)-4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 100890896
2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 20718917
2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)ethyl]isoindole-1,3-dione
CID 110312722
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide
CID 61356533
3-[(4-chlorophenyl)methylsulfonyl]-2-methyl-1,3-oxazolidine
CID 110740261
[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]phosphonic acid
CID 20718903
4-propan-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 61356532
N,N-diethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide
CID 87008652

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of 4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 110314596) is 4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for 4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for 4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is Cc1ccc(CS(=O)(=O)N2CCOC3CCCCC32)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is KVBZBCZDDWQJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-13-6-8-14(9-7-13)12-21(18,19)17-10-11-20-16-5-3-2-4-15(16)17/h6-9,15-16H,2-5,10-12H2,1H3.
What are the key properties of 4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 309.43 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 110314596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).