(3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethyl-4-phenylsulfanylbutanamide

C19H22F3N3O5S3 — CID 59224803

IUPAC(3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethyl-4-phenylsulfanylbutanamide
SMILESCN(C)C(=O)C[C@H](CSc1ccccc1)Nc1ccc(SOON)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H22F3N3O5S3/c1-25(2)18(26)10-13(12-31-14-6-4-3-5-7-14)24-16-9-8-15(32-30-29-23)11-17(16)33(27,28)19(20,21)22/h3-9,11,13,24H,10,12,23H2,1-2H3/t13-/m1/s1
InChIKeyQGDSRKFHRKWPRW-CYBMUJFWSA-N
MW525.60 g/mol
LogP3.86
Rot. Bonds11

About (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethyl-4-phenylsulfanylbutanamide

(3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethyl-4-phenylsulfanylbutanamide (PubChem CID 59224803) has the molecular formula C19H22F3N3O5S3 and a molecular weight of 525.60 g/mol. Its IUPAC name is (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethyl-4-phenylsulfanylbutanamide.

Molecular Properties

Compound Name(3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethyl-4-phenylsulfanylbutanamide
PubChem CID59224803
Molecular FormulaC19H22F3N3O5S3
Molecular Weight525.60 g/mol
Exact Mass525.07
IUPAC Name(3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethyl-4-phenylsulfanylbutanamide
SMILESCN(C)C(=O)C[C@H](CSc1ccccc1)Nc1ccc(SOON)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H22F3N3O5S3/c1-25(2)18(26)10-13(12-31-14-6-4-3-5-7-14)24-16-9-8-15(32-30-29-23)11-17(16)33(27,28)19(20,21)22/h3-9,11,13,24H,10,12,23H2,1-2H3/t13-/m1/s1
InChIKeyQGDSRKFHRKWPRW-CYBMUJFWSA-N
XLogP3.86
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethyl-4-phenylsulfanylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethyl-4-phenylsulfanylbutanamide?
The IUPAC name of (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethyl-4-phenylsulfanylbutanamide (CID 59224803) is (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethyl-4-phenylsulfanylbutanamide.
What is the SMILES notation for (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethyl-4-phenylsulfanylbutanamide?
The canonical SMILES for (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethyl-4-phenylsulfanylbutanamide is CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1ccc(SOON)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethyl-4-phenylsulfanylbutanamide?
The InChIKey is QGDSRKFHRKWPRW-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22F3N3O5S3/c1-25(2)18(26)10-13(12-31-14-6-4-3-5-7-14)24-16-9-8-15(32-30-29-23)11-17(16)33(27,28)19(20,21)22/h3-9,11,13,24H,10,12,23H2,1-2H3/t13-/m1/s1.
What are the key properties of (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethyl-4-phenylsulfanylbutanamide?
(3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethyl-4-phenylsulfanylbutanamide has a molecular weight of 525.60 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethyl-4-phenylsulfanylbutanamide is sourced from PubChem (CID 59224803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).