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

C14H17Cl2NO3S — CID 100890241

IUPAC(4aR,8aR)-4-(2,6-dichlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESO=S(=O)(c1c(Cl)cccc1Cl)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C14H17Cl2NO3S/c15-10-4-3-5-11(16)14(10)21(18,19)17-8-9-20-13-7-2-1-6-12(13)17/h3-5,12-13H,1-2,6-9H2/t12-,13-/m1/s1
InChIKeyDEIBCYVLLNHBHF-CHWSQXEVSA-N
MW350.27 g/mol
LogP3.33
Rot. Bonds2

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

(4aR,8aR)-4-(2,6-dichlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 100890241) has the molecular formula C14H17Cl2NO3S and a molecular weight of 350.27 g/mol. Its IUPAC name is (4aR,8aR)-4-(2,6-dichlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,8aR)-4-(2,6-dichlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID100890241
Molecular FormulaC14H17Cl2NO3S
Molecular Weight350.27 g/mol
Exact Mass349.03
IUPAC Name(4aR,8aR)-4-(2,6-dichlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESO=S(=O)(c1c(Cl)cccc1Cl)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C14H17Cl2NO3S/c15-10-4-3-5-11(16)14(10)21(18,19)17-8-9-20-13-7-2-1-6-12(13)17/h3-5,12-13H,1-2,6-9H2/t12-,13-/m1/s1
InChIKeyDEIBCYVLLNHBHF-CHWSQXEVSA-N
XLogP3.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 47256567
(4aR,8aS)-1-(2,6-dichlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926516
4-(5-chlorothiophen-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 52985795
4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 61045053
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide
CID 61356533
[1-(2,6-dichlorophenyl)sulfonylazepan-2-yl]methanol
CID 116636713
4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 107327036
1-(2-chloro-6-nitrophenyl)sulfonyl-2-cyclopentylpyrrolidine
CID 47956379
(4aS,8aS)-4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 51891765
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 64607076
1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone
CID 100895817
1-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)phenyl]ethanone
CID 61357221

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4-(2,6-dichlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aR,8aR)-4-(2,6-dichlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 100890241) is (4aR,8aR)-4-(2,6-dichlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aR,8aR)-4-(2,6-dichlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aR,8aR)-4-(2,6-dichlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is O=S(=O)(c1c(Cl)cccc1Cl)N1CCO[C@@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-4-(2,6-dichlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is DEIBCYVLLNHBHF-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H17Cl2NO3S/c15-10-4-3-5-11(16)14(10)21(18,19)17-8-9-20-13-7-2-1-6-12(13)17/h3-5,12-13H,1-2,6-9H2/t12-,13-/m1/s1.
What are the key properties of (4aR,8aR)-4-(2,6-dichlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aR,8aR)-4-(2,6-dichlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 350.27 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4-(2,6-dichlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 100890241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).