O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine

C21H26F3N3O5S3 — CID 59224807

IUPACO-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine
SMILESNOOSc1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O5S3/c22-21(23,24)35(28,29)20-14-18(34-32-31-25)6-7-19(20)26-16(8-9-27-10-12-30-13-11-27)15-33-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15,25H2/t16-/m1/s1
InChIKeyXBXLNRBZKONRNS-MRXNPFEDSA-N
MW553.65 g/mol
LogP4.10
Rot. Bonds12

About O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine

O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine (PubChem CID 59224807) has the molecular formula C21H26F3N3O5S3 and a molecular weight of 553.65 g/mol. Its IUPAC name is O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine.

Molecular Properties

Compound NameO-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine
PubChem CID59224807
Molecular FormulaC21H26F3N3O5S3
Molecular Weight553.65 g/mol
Exact Mass553.10
IUPAC NameO-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine
SMILESNOOSc1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O5S3/c22-21(23,24)35(28,29)20-14-18(34-32-31-25)6-7-19(20)26-16(8-9-27-10-12-30-13-11-27)15-33-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15,25H2/t16-/m1/s1
InChIKeyXBXLNRBZKONRNS-MRXNPFEDSA-N
XLogP4.10
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.65
LogP ≤ 54.10
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 O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine?
The IUPAC name of O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine (CID 59224807) is O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine.
What is the SMILES notation for O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine?
The canonical SMILES for O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine is NOOSc1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine?
The InChIKey is XBXLNRBZKONRNS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26F3N3O5S3/c22-21(23,24)35(28,29)20-14-18(34-32-31-25)6-7-19(20)26-16(8-9-27-10-12-30-13-11-27)15-33-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15,25H2/t16-/m1/s1.
What are the key properties of O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine?
O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine has a molecular weight of 553.65 g/mol, XLogP of 4.10, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine is sourced from PubChem (CID 59224807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).