N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide

C15H19F3N2O3S — CID 154821589

IUPACN-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC[C@H]1CN2C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]2CO1
InChIInChI=1S/C15H19F3N2O3S/c1-10-7-20-8-12(6-13(20)9-23-10)19-24(21,22)14-4-2-3-11(5-14)15(16,17)18/h2-5,10,12-13,19H,6-9H2,1H3/t10-,12+,13-/m0/s1
InChIKeyPCWHKWOHNJRPBI-UHTWSYAYSA-N
MW364.39 g/mol
LogP1.85
Rot. Bonds3

About N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide

N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 154821589) has the molecular formula C15H19F3N2O3S and a molecular weight of 364.39 g/mol. Its IUPAC name is N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID154821589
Molecular FormulaC15H19F3N2O3S
Molecular Weight364.39 g/mol
Exact Mass364.11
IUPAC NameN-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC[C@H]1CN2C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]2CO1
InChIInChI=1S/C15H19F3N2O3S/c1-10-7-20-8-12(6-13(20)9-23-10)19-24(21,22)14-4-2-3-11(5-14)15(16,17)18/h2-5,10,12-13,19H,6-9H2,1H3/t10-,12+,13-/m0/s1
InChIKeyPCWHKWOHNJRPBI-UHTWSYAYSA-N
XLogP1.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide
CID 78107329
N-[2-[(3,5-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 78107366
N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 38114118
N-[3-[[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]sulfamoyl]phenyl]acetamide
CID 154815823
(3S,5R)-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-3-carboxylic acid
CID 69065013
N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzenesulfonamide
CID 155503424
N-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 156778109
N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide
CID 155500603
N-[1-(furan-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 46656593
N-[2-(2-methylmorpholine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 24666353
3-tert-butyl-N-cyclopropylbenzenesulfonamide
CID 59019434
N-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 30825076

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 154821589) is N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide is C[C@H]1CN2C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]2CO1.
What is the InChIKey of N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PCWHKWOHNJRPBI-UHTWSYAYSA-N. The full InChI is InChI=1S/C15H19F3N2O3S/c1-10-7-20-8-12(6-13(20)9-23-10)19-24(21,22)14-4-2-3-11(5-14)15(16,17)18/h2-5,10,12-13,19H,6-9H2,1H3/t10-,12+,13-/m0/s1.
What are the key properties of N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide?
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 364.39 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 154821589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).