(3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-1-morpholin-4-yl-4-phenylsulfanylbutan-1-one

C21H24F3N3O6S3 — CID 59224823

IUPAC(3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-1-morpholin-4-yl-4-phenylsulfanylbutan-1-one
SMILESNOOSc1ccc(N[C@@H](CSc2ccccc2)CC(=O)N2CCOCC2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C21H24F3N3O6S3/c22-21(23,24)36(29,30)19-13-17(35-33-32-25)6-7-18(19)26-15(14-34-16-4-2-1-3-5-16)12-20(28)27-8-10-31-11-9-27/h1-7,13,15,26H,8-12,14,25H2/t15-/m1/s1
InChIKeyQPDBKJISOMXNJP-OAHLLOKOSA-N
MW567.63 g/mol
LogP3.63
Rot. Bonds11

About (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-1-morpholin-4-yl-4-phenylsulfanylbutan-1-one

(3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-1-morpholin-4-yl-4-phenylsulfanylbutan-1-one (PubChem CID 59224823) has the molecular formula C21H24F3N3O6S3 and a molecular weight of 567.63 g/mol. Its IUPAC name is (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-1-morpholin-4-yl-4-phenylsulfanylbutan-1-one.

Molecular Properties

Compound Name(3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-1-morpholin-4-yl-4-phenylsulfanylbutan-1-one
PubChem CID59224823
Molecular FormulaC21H24F3N3O6S3
Molecular Weight567.63 g/mol
Exact Mass567.08
IUPAC Name(3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-1-morpholin-4-yl-4-phenylsulfanylbutan-1-one
SMILESNOOSc1ccc(N[C@@H](CSc2ccccc2)CC(=O)N2CCOCC2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C21H24F3N3O6S3/c22-21(23,24)36(29,30)19-13-17(35-33-32-25)6-7-18(19)26-15(14-34-16-4-2-1-3-5-16)12-20(28)27-8-10-31-11-9-27/h1-7,13,15,26H,8-12,14,25H2/t15-/m1/s1
InChIKeyQPDBKJISOMXNJP-OAHLLOKOSA-N
XLogP3.63
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.63
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-1-morpholin-4-yl-4-phenylsulfanylbutan-1-one?
The IUPAC name of (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-1-morpholin-4-yl-4-phenylsulfanylbutan-1-one (CID 59224823) is (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-1-morpholin-4-yl-4-phenylsulfanylbutan-1-one.
What is the SMILES notation for (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-1-morpholin-4-yl-4-phenylsulfanylbutan-1-one?
The canonical SMILES for (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-1-morpholin-4-yl-4-phenylsulfanylbutan-1-one is NOOSc1ccc(N[C@@H](CSc2ccccc2)CC(=O)N2CCOCC2)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-1-morpholin-4-yl-4-phenylsulfanylbutan-1-one?
The InChIKey is QPDBKJISOMXNJP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24F3N3O6S3/c22-21(23,24)36(29,30)19-13-17(35-33-32-25)6-7-18(19)26-15(14-34-16-4-2-1-3-5-16)12-20(28)27-8-10-31-11-9-27/h1-7,13,15,26H,8-12,14,25H2/t15-/m1/s1.
What are the key properties of (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-1-morpholin-4-yl-4-phenylsulfanylbutan-1-one?
(3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-1-morpholin-4-yl-4-phenylsulfanylbutan-1-one has a molecular weight of 567.63 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-1-morpholin-4-yl-4-phenylsulfanylbutan-1-one is sourced from PubChem (CID 59224823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).