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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Related Compounds

4-[[(1R)-3-(4-Morpholinyl)-1-[(phenylthio)methyl]propyl]amino]-3-[(trifluoromethyl)sulfonyl]benzenesulfonamide
CID 25058454
S-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]thiohydroxylamine
CID 178102203
4-((R)-3-Dimethylamino-1-phenylsulfanylmethyl-propylamino)-3-trifluoromethanesulfonyl-benzenesulfonamide
CID 25140035
O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfanyloxyhydroxylamine
CID 58018334
4-[[(2R)-4-[(3R)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 58080177
4-[[(2R)-4-[(3S)-3-ethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 58080200
(3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethyl-4-phenylsulfanylbutanamide
CID 59224803
O-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine
CID 59224809
(3R)-3-[4-aminoperoxysulfanyl-2-(trifluoromethylsulfonyl)anilino]-1-morpholin-4-yl-4-phenylsulfanylbutan-1-one
CID 59224823
(R)-4-(4-((2-(tert-butyldimethylsilyloxy)ethyl)(methyl)amino)-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 66723463
4-[[4-[2-[Tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 66723464
4-((R)-4-((S)-3-((tert-butyldiphenylsilyloxy)methyl)morpholino)-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 66723485

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).