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

C50H46F6N6O11S2 — CID 158285854

IUPACN-[(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
SMILESCC(=O)N1CC(N2c3ccccc3Oc3ccccc32)[C@@H](O)[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1.O=S(=O)(N[C@@H]1CNCC(N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H24F3N3O6S.C24H22F3N3O5S/c1-16(33)31-14-19(30-39(35,36)18-12-10-17(11-13-18)38-26(27,28)29)25(34)22(15-31)32-20-6-2-4-8-23(20)37-24-9-5-3-7-21(24)32;25-24(26,27)35-15-9-11-16(12-10-15)36(32,33)29-17-13-28-14-20(23(17)31)30-18-5-1-3-7-21(18)34-22-8-4-2-6-19(22)30/h2-13,19,22,25,30,34H,14-15H2,1H3;1-12,17,20,23,28-29,31H,13-14H2/t19-,22?,25+;17-,20?,23+/m11/s1
InChIKeyGKTSIVAGTFQRLS-BUOGWIPYSA-N
MW1085.07 g/mol
LogP7.28
Rot. Bonds10

About 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

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 (PubChem CID 158285854) has the molecular formula C50H46F6N6O11S2 and a molecular weight of 1085.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID158285854
Molecular FormulaC50H46F6N6O11S2
Molecular Weight1085.07 g/mol
Exact Mass1084.26
IUPAC NameN-[(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
SMILESCC(=O)N1CC(N2c3ccccc3Oc3ccccc32)[C@@H](O)[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1.O=S(=O)(N[C@@H]1CNCC(N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H24F3N3O6S.C24H22F3N3O5S/c1-16(33)31-14-19(30-39(35,36)18-12-10-17(11-13-18)38-26(27,28)29)25(34)22(15-31)32-20-6-2-4-8-23(20)37-24-9-5-3-7-21(24)32;25-24(26,27)35-15-9-11-16(12-10-15)36(32,33)29-17-13-28-14-20(23(17)31)30-18-5-1-3-7-21(18)34-22-8-4-2-6-19(22)30/h2-13,19,22,25,30,34H,14-15H2,1H3;1-12,17,20,23,28-29,31H,13-14H2/t19-,22?,25+;17-,20?,23+/m11/s1
InChIKeyGKTSIVAGTFQRLS-BUOGWIPYSA-N
XLogP7.28
TPSA208.54 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.07
LogP ≤ 57.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CC(N2c3ccccc3Oc3ccccc32)[C@@H](O)[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1.O=S(=O)(N[C@@H]1CNCC(N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is GKTSIVAGTFQRLS-BUOGWIPYSA-N. The full InChI is InChI=1S/C26H24F3N3O6S.C24H22F3N3O5S/c1-16(33)31-14-19(30-39(35,36)18-12-10-17(11-13-18)38-26(27,28)29)25(34)22(15-31)32-20-6-2-4-8-23(20)37-24-9-5-3-7-21(24)32;25-24(26,27)35-15-9-11-16(12-10-15)36(32,33)29-17-13-28-14-20(23(17)31)30-18-5-1-3-7-21(18)34-22-8-4-2-6-19(22)30/h2-13,19,22,25,30,34H,14-15H2,1H3;1-12,17,20,23,28-29,31H,13-14H2/t19-,22?,25+;17-,20?,23+/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 1085.07 g/mol, XLogP of 7.28, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158285854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).