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

C16H23NO5S — CID 51984083

IUPAC(4aS,8aR)-4-(2,5-dimethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCO[C@@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C16H23NO5S/c1-20-12-7-8-15(21-2)16(11-12)23(18,19)17-9-10-22-14-6-4-3-5-13(14)17/h7-8,11,13-14H,3-6,9-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyKJNTZWREPWAPGI-UONOGXRCSA-N
MW341.43 g/mol
LogP2.04
Rot. Bonds4

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

(4aS,8aR)-4-(2,5-dimethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 51984083) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is (4aS,8aR)-4-(2,5-dimethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aR)-4-(2,5-dimethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID51984083
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name(4aS,8aR)-4-(2,5-dimethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCO[C@@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C16H23NO5S/c1-20-12-7-8-15(21-2)16(11-12)23(18,19)17-9-10-22-14-6-4-3-5-13(14)17/h7-8,11,13-14H,3-6,9-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyKJNTZWREPWAPGI-UONOGXRCSA-N
XLogP2.04
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-4-(2,5-dimethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

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Related Compounds

4-(4-methoxy-2-methylphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314590
1-[(4aR,7aR)-1-(2,5-dimethoxyphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone
CID 46956605
4-(4-ethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314611
4-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 30747502
3-(2,5-dimethoxyphenyl)sulfonyl-1,3-oxazinane
CID 110739698
3-(5-chloro-2-methoxyphenyl)sulfonyl-2-methyl-1,3-oxazolidine
CID 110740287
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane
CID 4987826
[4-(2,5-dimethoxyphenyl)sulfonylmorpholin-2-yl]methanamine
CID 114398431
4-(2-chlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 47256567
5-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 50809417
2-benzyl-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine
CID 51335834
1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147234

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(2,5-dimethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aS,8aR)-4-(2,5-dimethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 51984083) is (4aS,8aR)-4-(2,5-dimethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aS,8aR)-4-(2,5-dimethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aS,8aR)-4-(2,5-dimethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is COc1ccc(OC)c(S(=O)(=O)N2CCO[C@@H]3CCCC[C@@H]32)c1.
What is the InChIKey of (4aS,8aR)-4-(2,5-dimethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is KJNTZWREPWAPGI-UONOGXRCSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-20-12-7-8-15(21-2)16(11-12)23(18,19)17-9-10-22-14-6-4-3-5-13(14)17/h7-8,11,13-14H,3-6,9-10H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-4-(2,5-dimethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aS,8aR)-4-(2,5-dimethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 341.43 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(2,5-dimethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 51984083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).