N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide

C17H21F3N2O4S — CID 56548815

IUPACN-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCOC2CCCCC21
InChIInChI=1S/C17H21F3N2O4S/c18-17(19,20)12-4-3-5-13(10-12)27(24,25)21-11-16(23)22-8-9-26-15-7-2-1-6-14(15)22/h3-5,10,14-15,21H,1-2,6-9,11H2
InChIKeyKFBULCPFPNDLLF-UHFFFAOYSA-N
MW406.43 g/mol
LogP2.15
Rot. Bonds4

About N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide

N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 56548815) has the molecular formula C17H21F3N2O4S and a molecular weight of 406.43 g/mol. Its IUPAC name is N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID56548815
Molecular FormulaC17H21F3N2O4S
Molecular Weight406.43 g/mol
Exact Mass406.12
IUPAC NameN-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCOC2CCCCC21
InChIInChI=1S/C17H21F3N2O4S/c18-17(19,20)12-4-3-5-13(10-12)27(24,25)21-11-16(23)22-8-9-26-15-7-2-1-6-14(15)22/h3-5,10,14-15,21H,1-2,6-9,11H2
InChIKeyKFBULCPFPNDLLF-UHFFFAOYSA-N
XLogP2.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119413147
N-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120572220
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55339531
N-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55329207
N-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]benzamide
CID 94823341
N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]benzamide
CID 51094939
N-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-methylbenzamide
CID 94819223
N-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-methylbenzamide
CID 94819222
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one
CID 110312366
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 9302241
N-[2-(aminomethyl)cyclohexyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide;hydrochloride
CID 119612221
N-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55359611

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 56548815) is N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide is O=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCOC2CCCCC21.
What is the InChIKey of N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KFBULCPFPNDLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O4S/c18-17(19,20)12-4-3-5-13(10-12)27(24,25)21-11-16(23)22-8-9-26-15-7-2-1-6-14(15)22/h3-5,10,14-15,21H,1-2,6-9,11H2.
What are the key properties of N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 406.43 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 56548815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).