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

C16H17F6NO3S — CID 95574865

IUPAC(4aS,8aS)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESO=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C16H17F6NO3S/c17-15(18,19)10-7-11(16(20,21)22)9-12(8-10)27(24,25)23-5-6-26-14-4-2-1-3-13(14)23/h7-9,13-14H,1-6H2/t13-,14-/m0/s1
InChIKeySKMBXPCELVDFDW-KBPBESRZSA-N
MW417.37 g/mol
LogP4.06
Rot. Bonds2

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

(4aS,8aS)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 95574865) has the molecular formula C16H17F6NO3S and a molecular weight of 417.37 g/mol. Its IUPAC name is (4aS,8aS)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aS)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID95574865
Molecular FormulaC16H17F6NO3S
Molecular Weight417.37 g/mol
Exact Mass417.08
IUPAC Name(4aS,8aS)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESO=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C16H17F6NO3S/c17-15(18,19)10-7-11(16(20,21)22)9-12(8-10)27(24,25)23-5-6-26-14-4-2-1-3-13(14)23/h7-9,13-14H,1-6H2/t13-,14-/m0/s1
InChIKeySKMBXPCELVDFDW-KBPBESRZSA-N
XLogP4.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 100713801
1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone
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CID 154755365
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine
CID 62152943
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CID 61356550
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4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 107327036
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 64607076
4-(4-ethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314611
N,N-diethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide
CID 87008652
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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aS,8aS)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 95574865) is (4aS,8aS)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aS,8aS)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aS,8aS)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCO[C@H]2CCCC[C@@H]21.
What is the InChIKey of (4aS,8aS)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is SKMBXPCELVDFDW-KBPBESRZSA-N. The full InChI is InChI=1S/C16H17F6NO3S/c17-15(18,19)10-7-11(16(20,21)22)9-12(8-10)27(24,25)23-5-6-26-14-4-2-1-3-13(14)23/h7-9,13-14H,1-6H2/t13-,14-/m0/s1.
What are the key properties of (4aS,8aS)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aS,8aS)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 417.37 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 95574865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).