3-(aminosulfonimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine

C9H14F3N5O2S — CID 175814507

IUPAC3-(aminosulfonimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine
SMILES[H]N=S(N)(=O)c1cnn2c1OCC(N(C)CC(F)(F)F)C2
InChIInChI=1S/C9H14F3N5O2S/c1-16(5-9(10,11)12)6-3-17-8(19-4-6)7(2-15-17)20(13,14)18/h2,6H,3-5H2,1H3,(H3,13,14,18)
InChIKeyPOIMIYASDDAZDV-UHFFFAOYSA-N
MW313.31 g/mol
LogP0.42
Rot. Bonds3

About 3-(aminosulfonimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine

3-(aminosulfonimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine (PubChem CID 175814507) has the molecular formula C9H14F3N5O2S and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-(aminosulfonimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine.

Molecular Properties

Compound Name3-(aminosulfonimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine
PubChem CID175814507
Molecular FormulaC9H14F3N5O2S
Molecular Weight313.31 g/mol
Exact Mass313.08
IUPAC Name3-(aminosulfonimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine
SMILES[H]N=S(N)(=O)c1cnn2c1OCC(N(C)CC(F)(F)F)C2
InChIInChI=1S/C9H14F3N5O2S/c1-16(5-9(10,11)12)6-3-17-8(19-4-6)7(2-15-17)20(13,14)18/h2,6H,3-5H2,1H3,(H3,13,14,18)
InChIKeyPOIMIYASDDAZDV-UHFFFAOYSA-N
XLogP0.42
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5H,6H,7H-pyrazolo(3,2-b)(1,3)oxazine-3-sulfonamide
CID 119031861
6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
CID 135241139
6-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
CID 138579578
2,2,2-trifluoro-N-methyl-N-[(6S)-3-sulfamoyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]acetamide
CID 146303257
6,6-Difluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride
CID 163198525
(6S)-6-[methyl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride
CID 165369872
(6S)-6-[methyl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
CID 165369932
(6S)-N-[tert-butyl(dimethyl)silyl]-6-[methyl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
CID 165370338
(6S)-3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine
CID 165370456
N-[tert-butyl(dimethyl)silyl]-6-[methyl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
CID 168750951
3-(Aminosulfonimidoyl)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazine
CID 168750985
6-[methyl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride
CID 169713253

Frequently Asked Questions

What is the IUPAC name of 3-(aminosulfonimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine?
The IUPAC name of 3-(aminosulfonimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine (CID 175814507) is 3-(aminosulfonimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine.
What is the SMILES notation for 3-(aminosulfonimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine?
The canonical SMILES for 3-(aminosulfonimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine is [H]N=S(N)(=O)c1cnn2c1OCC(N(C)CC(F)(F)F)C2.
What is the InChIKey of 3-(aminosulfonimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine?
The InChIKey is POIMIYASDDAZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5O2S/c1-16(5-9(10,11)12)6-3-17-8(19-4-6)7(2-15-17)20(13,14)18/h2,6H,3-5H2,1H3,(H3,13,14,18).
What are the key properties of 3-(aminosulfonimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine?
3-(aminosulfonimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine has a molecular weight of 313.31 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminosulfonimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine is sourced from PubChem (CID 175814507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).