acetaldehyde;bis(N-[(3S,4S,5R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);tris(N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);methyl acetate;propan-2-one

C132H130F15N15O31S5 — CID 159905176

IUPACacetaldehyde;bis(N-[(3S,4S,5R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);tris(N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);methyl acetate;propan-2-one
SMILESCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](N2c3ccccc3Oc3ccccc32)C1.CC(=O)N1C[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](N2c3ccccc3Oc3ccccc32)C1.CC(C)=O.CC=O.COC(C)=O.O=S(=O)(N[C@H]1CNC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1.O=S(=O)(N[C@H]1CNC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1.O=S(=O)(N[C@H]1CNC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/2C26H24F3N3O6S.3C24H22F3N3O5S.C3H6O2.C3H6O.C2H4O/c2*1-16(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;3*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;1-3(4)5-2;1-3(2)4;1-2-3/h2*2-13,19,22,25,30,34H,14-15H2,1H3;3*1-12,17,20,23,28-29,31H,13-14H2;1-2H3;1-2H3;2H,1H3/t2*19-,22+,25+;3*17-,20+,23+;;;/m00000.../s1
InChIKeyNWMAGZVTXCIVAQ-LJOPCKKDSA-N
MW2867.87 g/mol
LogP19.04
Rot. Bonds25

About acetaldehyde;bis(N-[(3S,4S,5R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);tris(N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);methyl acetate;propan-2-one

acetaldehyde;bis(N-[(3S,4S,5R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);tris(N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);methyl acetate;propan-2-one (PubChem CID 159905176) has the molecular formula C132H130F15N15O31S5 and a molecular weight of 2867.87 g/mol. Its IUPAC name is acetaldehyde;bis(N-[(3S,4S,5R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);tris(N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);methyl acetate;propan-2-one.

Molecular Properties

Compound Nameacetaldehyde;bis(N-[(3S,4S,5R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);tris(N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);methyl acetate;propan-2-one
PubChem CID159905176
Molecular FormulaC132H130F15N15O31S5
Molecular Weight2867.87 g/mol
Exact Mass2865.74
IUPAC Nameacetaldehyde;bis(N-[(3S,4S,5R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);tris(N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);methyl acetate;propan-2-one
SMILESCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](N2c3ccccc3Oc3ccccc32)C1.CC(=O)N1C[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](N2c3ccccc3Oc3ccccc32)C1.CC(C)=O.CC=O.COC(C)=O.O=S(=O)(N[C@H]1CNC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1.O=S(=O)(N[C@H]1CNC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1.O=S(=O)(N[C@H]1CNC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/2C26H24F3N3O6S.3C24H22F3N3O5S.C3H6O2.C3H6O.C2H4O/c2*1-16(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;3*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;1-3(4)5-2;1-3(2)4;1-2-3/h2*2-13,19,22,25,30,34H,14-15H2,1H3;3*1-12,17,20,23,28-29,31H,13-14H2;1-2H3;1-2H3;2H,1H3/t2*19-,22+,25+;3*17-,20+,23+;;;/m00000.../s1
InChIKeyNWMAGZVTXCIVAQ-LJOPCKKDSA-N
XLogP19.04
TPSA577.65 Ų
H-Bond Donors13
H-Bond Acceptors39
Rotatable Bonds25
Heavy Atoms198
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002867.87
LogP ≤ 519.04
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze acetaldehyde;bis(N-[(3S,4S,5R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);tris(N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);methyl acetate;propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;bis(N-[(3S,4S,5R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);tris(N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);methyl acetate;propan-2-one?
The IUPAC name of acetaldehyde;bis(N-[(3S,4S,5R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);tris(N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);methyl acetate;propan-2-one (CID 159905176) is acetaldehyde;bis(N-[(3S,4S,5R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);tris(N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);methyl acetate;propan-2-one.
What is the SMILES notation for acetaldehyde;bis(N-[(3S,4S,5R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);tris(N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);methyl acetate;propan-2-one?
The canonical SMILES for acetaldehyde;bis(N-[(3S,4S,5R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);tris(N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);methyl acetate;propan-2-one is CC(=O)N1C[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](N2c3ccccc3Oc3ccccc32)C1.CC(=O)N1C[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](N2c3ccccc3Oc3ccccc32)C1.CC(C)=O.CC=O.COC(C)=O.O=S(=O)(N[C@H]1CNC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1.O=S(=O)(N[C@H]1CNC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1.O=S(=O)(N[C@H]1CNC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of acetaldehyde;bis(N-[(3S,4S,5R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);tris(N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);methyl acetate;propan-2-one?
The InChIKey is NWMAGZVTXCIVAQ-LJOPCKKDSA-N. The full InChI is InChI=1S/2C26H24F3N3O6S.3C24H22F3N3O5S.C3H6O2.C3H6O.C2H4O/c2*1-16(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;3*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;1-3(4)5-2;1-3(2)4;1-2-3/h2*2-13,19,22,25,30,34H,14-15H2,1H3;3*1-12,17,20,23,28-29,31H,13-14H2;1-2H3;1-2H3;2H,1H3/t2*19-,22+,25+;3*17-,20+,23+;;;/m00000.../s1.
What are the key properties of acetaldehyde;bis(N-[(3S,4S,5R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);tris(N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);methyl acetate;propan-2-one?
acetaldehyde;bis(N-[(3S,4S,5R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);tris(N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);methyl acetate;propan-2-one has a molecular weight of 2867.87 g/mol, XLogP of 19.04, 25 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;bis(N-[(3S,4S,5R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);tris(N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);methyl acetate;propan-2-one is sourced from PubChem (CID 159905176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).