(3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol

C25H24F3N3O5S — CID 166592570

IUPAC(3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol
SMILESCN=S(=O)(N[C@H]1COC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H24F3N3O5S/c1-29-37(33,17-12-10-16(11-13-17)36-25(26,27)28)30-18-14-34-15-21(24(18)32)31-19-6-2-4-8-22(19)35-23-9-5-3-7-20(23)31/h2-13,18,21,24,32H,14-15H2,1H3,(H,29,30,33)/t18-,21+,24+,37?/m0/s1
InChIKeyJRLJIVSOHVTWHI-HNVLMSGUSA-N
MW535.54 g/mol
LogP4.62
Rot. Bonds5

About (3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol

(3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol (PubChem CID 166592570) has the molecular formula C25H24F3N3O5S and a molecular weight of 535.54 g/mol. Its IUPAC name is (3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol
PubChem CID166592570
Molecular FormulaC25H24F3N3O5S
Molecular Weight535.54 g/mol
Exact Mass535.14
IUPAC Name(3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol
SMILESCN=S(=O)(N[C@H]1COC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H24F3N3O5S/c1-29-37(33,17-12-10-16(11-13-17)36-25(26,27)28)30-18-14-34-15-21(24(18)32)31-19-6-2-4-8-22(19)35-23-9-5-3-7-20(23)31/h2-13,18,21,24,32H,14-15H2,1H3,(H,29,30,33)/t18-,21+,24+,37?/m0/s1
InChIKeyJRLJIVSOHVTWHI-HNVLMSGUSA-N
XLogP4.62
TPSA92.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.54
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126673571
(3R,4S,5R)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol
CID 166592590
4-hydroxy-N,N-dimethyl-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidine-1-carboxamide
CID 166592696
[4-hydroxy-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidin-1-yl]-phenylmethanone
CID 166592429
2-phenoxazin-10-yl-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592772
(1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592655
2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592384
(3S,4S)-3-phenoxazin-10-yl-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]iminomethyl]oxan-4-ol
CID 174034658
N-[(4R,5S)-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905110
N-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126694185
N-(1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 155084059
methyl (3S,4R,5R)-4-hydroxy-3-phenoxazin-10-yl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 126673519

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol?
The IUPAC name of (3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol (CID 166592570) is (3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol.
What is the SMILES notation for (3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol is CN=S(=O)(N[C@H]1COC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol?
The InChIKey is JRLJIVSOHVTWHI-HNVLMSGUSA-N. The full InChI is InChI=1S/C25H24F3N3O5S/c1-29-37(33,17-12-10-16(11-13-17)36-25(26,27)28)30-18-14-34-15-21(24(18)32)31-19-6-2-4-8-22(19)35-23-9-5-3-7-20(23)31/h2-13,18,21,24,32H,14-15H2,1H3,(H,29,30,33)/t18-,21+,24+,37?/m0/s1.
What are the key properties of (3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol?
(3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol has a molecular weight of 535.54 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol is sourced from PubChem (CID 166592570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).