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

C28H28F3N3O5S — CID 166592590

IUPAC(3R,4S,5R)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol
SMILESO=S(=NCC1CC1)(N[C@@H]1COC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H28F3N3O5S/c29-28(30,31)39-19-11-13-20(14-12-19)40(36,32-15-18-9-10-18)33-21-16-37-17-24(27(21)35)34-22-5-1-3-7-25(22)38-26-8-4-2-6-23(26)34/h1-8,11-14,18,21,24,27,35H,9-10,15-17H2,(H,32,33,36)/t21-,24-,27-,40?/m1/s1
InChIKeyFEQLMLBAHOPZAK-LLXWOKCZSA-N
MW575.61 g/mol
LogP5.40
Rot. Bonds7

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

(3R,4S,5R)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol (PubChem CID 166592590) has the molecular formula C28H28F3N3O5S and a molecular weight of 575.61 g/mol. Its IUPAC name is (3R,4S,5R)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol.

Molecular Properties

Compound Name(3R,4S,5R)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol
PubChem CID166592590
Molecular FormulaC28H28F3N3O5S
Molecular Weight575.61 g/mol
Exact Mass575.17
IUPAC Name(3R,4S,5R)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol
SMILESO=S(=NCC1CC1)(N[C@@H]1COC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H28F3N3O5S/c29-28(30,31)39-19-11-13-20(14-12-19)40(36,32-15-18-9-10-18)33-21-16-37-17-24(27(21)35)34-22-5-1-3-7-25(22)38-26-8-4-2-6-23(26)34/h1-8,11-14,18,21,24,27,35H,9-10,15-17H2,(H,32,33,36)/t21-,24-,27-,40?/m1/s1
InChIKeyFEQLMLBAHOPZAK-LLXWOKCZSA-N
XLogP5.40
TPSA92.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol
CID 166592570
N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126673571
2-phenoxazin-10-yl-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592772
(3R,4S,5S)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol
CID 166592415
4-hydroxy-N,N-dimethyl-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidine-1-carboxamide
CID 166592696
(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
[4-hydroxy-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidin-1-yl]-phenylmethanone
CID 166592429
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
N-(1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 155084059
N-[(3S,4S,5R)-5-(3-fluorophenothiazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905127

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol?
The IUPAC name of (3R,4S,5R)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol (CID 166592590) is (3R,4S,5R)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol.
What is the SMILES notation for (3R,4S,5R)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol?
The canonical SMILES for (3R,4S,5R)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol is O=S(=NCC1CC1)(N[C@@H]1COC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3R,4S,5R)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol?
The InChIKey is FEQLMLBAHOPZAK-LLXWOKCZSA-N. The full InChI is InChI=1S/C28H28F3N3O5S/c29-28(30,31)39-19-11-13-20(14-12-19)40(36,32-15-18-9-10-18)33-21-16-37-17-24(27(21)35)34-22-5-1-3-7-25(22)38-26-8-4-2-6-23(26)34/h1-8,11-14,18,21,24,27,35H,9-10,15-17H2,(H,32,33,36)/t21-,24-,27-,40?/m1/s1.
What are the key properties of (3R,4S,5R)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol?
(3R,4S,5R)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol has a molecular weight of 575.61 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol is sourced from PubChem (CID 166592590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).