[4-hydroxy-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidin-1-yl]-phenylmethanone

C32H29F3N4O5S — CID 166592429

IUPAC[4-hydroxy-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidin-1-yl]-phenylmethanone
SMILESCN=S(=O)(NC1CN(C(=O)c2ccccc2)CC(N2c3ccccc3Oc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H29F3N4O5S/c1-36-45(42,23-17-15-22(16-18-23)44-32(33,34)35)37-24-19-38(31(41)21-9-3-2-4-10-21)20-27(30(24)40)39-25-11-5-7-13-28(25)43-29-14-8-6-12-26(29)39/h2-18,24,27,30,40H,19-20H2,1H3,(H,36,37,42)
InChIKeyXPROJKGOQLTDNJ-UHFFFAOYSA-N
MW638.67 g/mol
LogP5.74
Rot. Bonds6

About [4-hydroxy-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidin-1-yl]-phenylmethanone

[4-hydroxy-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidin-1-yl]-phenylmethanone (PubChem CID 166592429) has the molecular formula C32H29F3N4O5S and a molecular weight of 638.67 g/mol. Its IUPAC name is [4-hydroxy-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-hydroxy-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidin-1-yl]-phenylmethanone
PubChem CID166592429
Molecular FormulaC32H29F3N4O5S
Molecular Weight638.67 g/mol
Exact Mass638.18
IUPAC Name[4-hydroxy-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidin-1-yl]-phenylmethanone
SMILESCN=S(=O)(NC1CN(C(=O)c2ccccc2)CC(N2c3ccccc3Oc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H29F3N4O5S/c1-36-45(42,23-17-15-22(16-18-23)44-32(33,34)35)37-24-19-38(31(41)21-9-3-2-4-10-21)20-27(30(24)40)39-25-11-5-7-13-28(25)43-29-14-8-6-12-26(29)39/h2-18,24,27,30,40H,19-20H2,1H3,(H,36,37,42)
InChIKeyXPROJKGOQLTDNJ-UHFFFAOYSA-N
XLogP5.74
TPSA103.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-hydroxy-N,N-dimethyl-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidine-1-carboxamide
CID 166592696
(3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol
CID 166592570
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
(3S,4R,5R)-4-hydroxy-3-phenoxazin-10-yl-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxamide
CID 155084025
N-[(3R,4R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-[(3R,4R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 158285854
tert-butyl (3S,4R,5R)-4-hydroxy-3-phenoxazin-10-yl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 169430287
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-fluorophenyl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
CID 166592630
N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905174
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

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-hydroxy-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidin-1-yl]-phenylmethanone (CID 166592429) is [4-hydroxy-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-hydroxy-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-hydroxy-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidin-1-yl]-phenylmethanone is CN=S(=O)(NC1CN(C(=O)c2ccccc2)CC(N2c3ccccc3Oc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-hydroxy-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidin-1-yl]-phenylmethanone?
The InChIKey is XPROJKGOQLTDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N4O5S/c1-36-45(42,23-17-15-22(16-18-23)44-32(33,34)35)37-24-19-38(31(41)21-9-3-2-4-10-21)20-27(30(24)40)39-25-11-5-7-13-28(25)43-29-14-8-6-12-26(29)39/h2-18,24,27,30,40H,19-20H2,1H3,(H,36,37,42).
What are the key properties of [4-hydroxy-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidin-1-yl]-phenylmethanone?
[4-hydroxy-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidin-1-yl]-phenylmethanone has a molecular weight of 638.67 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 166592429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).