N-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide

C24H19Cl2F3N2O6S — CID 126694185

IUPACN-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1COC[C@H](N2c3ccc(Cl)cc3Oc3cc(Cl)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H19Cl2F3N2O6S/c25-13-1-7-18-21(9-13)36-22-10-14(26)2-8-19(22)31(18)20-12-35-11-17(23(20)32)30-38(33,34)16-5-3-15(4-6-16)37-24(27,28)29/h1-10,17,20,23,30,32H,11-12H2/t17-,20+,23+/m1/s1
InChIKeyFWBOZTXRNXPUKW-MONBJTKQSA-N
MW591.39 g/mol
LogP5.24
Rot. Bonds5

About N-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 126694185) has the molecular formula C24H19Cl2F3N2O6S and a molecular weight of 591.39 g/mol. Its IUPAC name is N-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID126694185
Molecular FormulaC24H19Cl2F3N2O6S
Molecular Weight591.39 g/mol
Exact Mass590.03
IUPAC NameN-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1COC[C@H](N2c3ccc(Cl)cc3Oc3cc(Cl)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H19Cl2F3N2O6S/c25-13-1-7-18-21(9-13)36-22-10-14(26)2-8-19(22)31(18)20-12-35-11-17(23(20)32)30-38(33,34)16-5-3-15(4-6-16)37-24(27,28)29/h1-10,17,20,23,30,32H,11-12H2/t17-,20+,23+/m1/s1
InChIKeyFWBOZTXRNXPUKW-MONBJTKQSA-N
XLogP5.24
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.39
LogP ≤ 55.24
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
N-[(3S,4S,5R)-5-(3-fluorophenothiazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905127
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,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol
CID 166592570
N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126694177
N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905174
(3R,4S,5R)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol
CID 166592590
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
N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxazin-10-yl]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 123229562
N-[[(4S,5S)-5-[3,7-bis(trifluoromethyl)phenoxazin-10-yl]-4-hydroxyoxan-3-yl]methylidene]-4-(trifluoromethoxy)benzenesulfonamide
CID 126694188

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 126694185) is N-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(N[C@@H]1COC[C@H](N2c3ccc(Cl)cc3Oc3cc(Cl)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is FWBOZTXRNXPUKW-MONBJTKQSA-N. The full InChI is InChI=1S/C24H19Cl2F3N2O6S/c25-13-1-7-18-21(9-13)36-22-10-14(26)2-8-19(22)31(18)20-12-35-11-17(23(20)32)30-38(33,34)16-5-3-15(4-6-16)37-24(27,28)29/h1-10,17,20,23,30,32H,11-12H2/t17-,20+,23+/m1/s1.
What are the key properties of N-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 591.39 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 126694185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).