N-[[(4S,5S)-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-4-hydroxyoxan-3-yl]methylidene]-4-(trifluoromethoxy)benzenesulfonamide

C27H19F9N2O6S — CID 126694188

IUPACN-[[(4S,5S)-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-4-hydroxyoxan-3-yl]methylidene]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N=CC1COC[C@H](N2c3ccc(C(F)(F)F)cc3Oc3cc(C(F)(F)F)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H19F9N2O6S/c28-25(29,30)15-1-7-19-22(9-15)43-23-10-16(26(31,32)33)2-8-20(23)38(19)21-13-42-12-14(24(21)39)11-37-45(40,41)18-5-3-17(4-6-18)44-27(34,35)36/h1-11,14,21,24,39H,12-13H2/t14?,21-,24-/m0/s1
InChIKeyMSRADEUMGCELNR-YNOFBULSSA-N
MW670.51 g/mol
LogP6.70
Rot. Bonds5

About N-[[(4S,5S)-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-4-hydroxyoxan-3-yl]methylidene]-4-(trifluoromethoxy)benzenesulfonamide

N-[[(4S,5S)-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-4-hydroxyoxan-3-yl]methylidene]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 126694188) has the molecular formula C27H19F9N2O6S and a molecular weight of 670.51 g/mol. Its IUPAC name is N-[[(4S,5S)-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-4-hydroxyoxan-3-yl]methylidene]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[[(4S,5S)-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-4-hydroxyoxan-3-yl]methylidene]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID126694188
Molecular FormulaC27H19F9N2O6S
Molecular Weight670.51 g/mol
Exact Mass670.08
IUPAC NameN-[[(4S,5S)-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-4-hydroxyoxan-3-yl]methylidene]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N=CC1COC[C@H](N2c3ccc(C(F)(F)F)cc3Oc3cc(C(F)(F)F)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H19F9N2O6S/c28-25(29,30)15-1-7-19-22(9-15)43-23-10-16(26(31,32)33)2-8-20(23)38(19)21-13-42-12-14(24(21)39)11-37-45(40,41)18-5-3-17(4-6-18)44-27(34,35)36/h1-11,14,21,24,39H,12-13H2/t14?,21-,24-/m0/s1
InChIKeyMSRADEUMGCELNR-YNOFBULSSA-N
XLogP6.70
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.51
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-phenoxazin-10-yl-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]iminomethyl]oxan-4-ol
CID 174034658
N-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126694185
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
tert-butyl (3S,4R,5R)-4-hydroxy-3-[3-methyl-7-(trifluoromethyl)phenoxazin-10-yl]-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 157328093
N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxazin-10-yl]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 123229562
(3R,4S,5R)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol
CID 166592590
N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 123596834
N-[(4R,5S)-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905110
(3S,5S)-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxane-3,4-diol
CID 145273709
N-[(3S,4S,5R)-5-(3-fluorophenothiazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905127
(3S,4S,5R)-3-amino-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-1,1-dioxothian-4-ol
CID 126693732

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5S)-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-4-hydroxyoxan-3-yl]methylidene]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[[(4S,5S)-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-4-hydroxyoxan-3-yl]methylidene]-4-(trifluoromethoxy)benzenesulfonamide (CID 126694188) is N-[[(4S,5S)-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-4-hydroxyoxan-3-yl]methylidene]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[[(4S,5S)-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-4-hydroxyoxan-3-yl]methylidene]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[[(4S,5S)-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-4-hydroxyoxan-3-yl]methylidene]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(N=CC1COC[C@H](N2c3ccc(C(F)(F)F)cc3Oc3cc(C(F)(F)F)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[[(4S,5S)-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-4-hydroxyoxan-3-yl]methylidene]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is MSRADEUMGCELNR-YNOFBULSSA-N. The full InChI is InChI=1S/C27H19F9N2O6S/c28-25(29,30)15-1-7-19-22(9-15)43-23-10-16(26(31,32)33)2-8-20(23)38(19)21-13-42-12-14(24(21)39)11-37-45(40,41)18-5-3-17(4-6-18)44-27(34,35)36/h1-11,14,21,24,39H,12-13H2/t14?,21-,24-/m0/s1.
What are the key properties of N-[[(4S,5S)-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-4-hydroxyoxan-3-yl]methylidene]-4-(trifluoromethoxy)benzenesulfonamide?
N-[[(4S,5S)-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-4-hydroxyoxan-3-yl]methylidene]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 670.51 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5S)-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-4-hydroxyoxan-3-yl]methylidene]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 126694188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).