(3S,4S)-3-phenoxazin-10-yl-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]iminomethyl]oxan-4-ol

C25H22F3N3O5S — CID 174034658

IUPAC(3S,4S)-3-phenoxazin-10-yl-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]iminomethyl]oxan-4-ol
SMILES[H]N=S(=O)(N=CC1COC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H22F3N3O5S/c26-25(27,28)36-17-9-11-18(12-10-17)37(29,33)30-13-16-14-34-15-21(24(16)32)31-19-5-1-3-7-22(19)35-23-8-4-2-6-20(23)31/h1-13,16,21,24,29,32H,14-15H2/t16?,21-,24-,37?/m0/s1
InChIKeyXVXHGGSYNXRHKY-WZQUOXIASA-N
MW533.53 g/mol
LogP5.30
Rot. Bonds5

About (3S,4S)-3-phenoxazin-10-yl-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]iminomethyl]oxan-4-ol

(3S,4S)-3-phenoxazin-10-yl-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]iminomethyl]oxan-4-ol (PubChem CID 174034658) has the molecular formula C25H22F3N3O5S and a molecular weight of 533.53 g/mol. Its IUPAC name is (3S,4S)-3-phenoxazin-10-yl-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]iminomethyl]oxan-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-phenoxazin-10-yl-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]iminomethyl]oxan-4-ol
PubChem CID174034658
Molecular FormulaC25H22F3N3O5S
Molecular Weight533.53 g/mol
Exact Mass533.12
IUPAC Name(3S,4S)-3-phenoxazin-10-yl-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]iminomethyl]oxan-4-ol
SMILES[H]N=S(=O)(N=CC1COC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H22F3N3O5S/c26-25(27,28)36-17-9-11-18(12-10-17)37(29,33)30-13-16-14-34-15-21(24(16)32)31-19-5-1-3-7-22(19)35-23-8-4-2-6-20(23)31/h1-13,16,21,24,29,32H,14-15H2/t16?,21-,24-,37?/m0/s1
InChIKeyXVXHGGSYNXRHKY-WZQUOXIASA-N
XLogP5.30
TPSA104.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.53
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[[(4S,5S)-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-4-hydroxyoxan-3-yl]methylidene]-4-(trifluoromethoxy)benzenesulfonamide
CID 126694188
N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126673571
(3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol
CID 166592570
(3R,4S,5R)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol
CID 166592590
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-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905174
4-hydroxy-N,N-dimethyl-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidine-1-carboxamide
CID 166592696
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
2-phenoxazin-10-yl-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592772
[4-hydroxy-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidin-1-yl]-phenylmethanone
CID 166592429

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-phenoxazin-10-yl-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]iminomethyl]oxan-4-ol?
The IUPAC name of (3S,4S)-3-phenoxazin-10-yl-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]iminomethyl]oxan-4-ol (CID 174034658) is (3S,4S)-3-phenoxazin-10-yl-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]iminomethyl]oxan-4-ol.
What is the SMILES notation for (3S,4S)-3-phenoxazin-10-yl-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]iminomethyl]oxan-4-ol?
The canonical SMILES for (3S,4S)-3-phenoxazin-10-yl-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]iminomethyl]oxan-4-ol is [H]N=S(=O)(N=CC1COC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S,4S)-3-phenoxazin-10-yl-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]iminomethyl]oxan-4-ol?
The InChIKey is XVXHGGSYNXRHKY-WZQUOXIASA-N. The full InChI is InChI=1S/C25H22F3N3O5S/c26-25(27,28)36-17-9-11-18(12-10-17)37(29,33)30-13-16-14-34-15-21(24(16)32)31-19-5-1-3-7-22(19)35-23-8-4-2-6-20(23)31/h1-13,16,21,24,29,32H,14-15H2/t16?,21-,24-,37?/m0/s1.
What are the key properties of (3S,4S)-3-phenoxazin-10-yl-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]iminomethyl]oxan-4-ol?
(3S,4S)-3-phenoxazin-10-yl-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]iminomethyl]oxan-4-ol has a molecular weight of 533.53 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-phenoxazin-10-yl-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]iminomethyl]oxan-4-ol is sourced from PubChem (CID 174034658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).