4-[2-(2-fluorophenyl)ethylsulfonyl]-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine

C18H27FN2O3S — CID 167899179

IUPAC4-[2-(2-fluorophenyl)ethylsulfonyl]-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine
SMILESCN(C)C1CCC2C(C1)OCCN2S(=O)(=O)CCc1ccccc1F
InChIInChI=1S/C18H27FN2O3S/c1-20(2)15-7-8-17-18(13-15)24-11-10-21(17)25(22,23)12-9-14-5-3-4-6-16(14)19/h3-6,15,17-18H,7-13H2,1-2H3
InChIKeyUCWIYFBJOUDHKY-UHFFFAOYSA-N
MW370.49 g/mol
LogP1.88
Rot. Bonds5

About 4-[2-(2-fluorophenyl)ethylsulfonyl]-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine

4-[2-(2-fluorophenyl)ethylsulfonyl]-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine (PubChem CID 167899179) has the molecular formula C18H27FN2O3S and a molecular weight of 370.49 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)ethylsulfonyl]-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)ethylsulfonyl]-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine
PubChem CID167899179
Molecular FormulaC18H27FN2O3S
Molecular Weight370.49 g/mol
Exact Mass370.17
IUPAC Name4-[2-(2-fluorophenyl)ethylsulfonyl]-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine
SMILESCN(C)C1CCC2C(C1)OCCN2S(=O)(=O)CCc1ccccc1F
InChIInChI=1S/C18H27FN2O3S/c1-20(2)15-7-8-17-18(13-15)24-11-10-21(17)25(22,23)12-9-14-5-3-4-6-16(14)19/h3-6,15,17-18H,7-13H2,1-2H3
InChIKeyUCWIYFBJOUDHKY-UHFFFAOYSA-N
XLogP1.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-(2-fluorophenyl)ethylsulfonyl]-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenyl)ethylsulfonyl]-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine?
The IUPAC name of 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) is 4-[2-(2-fluorophenyl)ethylsulfonyl]-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine.
What is the SMILES notation for 4-[2-(2-fluorophenyl)ethylsulfonyl]-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine?
The canonical SMILES for 4-[2-(2-fluorophenyl)ethylsulfonyl]-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine is CN(C)C1CCC2C(C1)OCCN2S(=O)(=O)CCc1ccccc1F.
What is the InChIKey of 4-[2-(2-fluorophenyl)ethylsulfonyl]-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine?
The InChIKey is UCWIYFBJOUDHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3S/c1-20(2)15-7-8-17-18(13-15)24-11-10-21(17)25(22,23)12-9-14-5-3-4-6-16(14)19/h3-6,15,17-18H,7-13H2,1-2H3.
What are the key properties of 4-[2-(2-fluorophenyl)ethylsulfonyl]-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine?
4-[2-(2-fluorophenyl)ethylsulfonyl]-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine has a molecular weight of 370.49 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)ethylsulfonyl]-N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-7-amine is sourced from PubChem (CID 167899179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).