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

C21H26F3N3O3S2 — CID 58018334

IUPACO-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfanyloxyhydroxylamine
SMILESNOOSc1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O3S2/c22-21(23,24)19-14-18(32-30-29-25)6-7-20(19)26-16(8-9-27-10-12-28-13-11-27)15-31-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15,25H2/t16-/m1/s1
InChIKeySBNMDGPOXPYPJV-MRXNPFEDSA-N
MW489.59 g/mol
LogP4.83
Rot. Bonds11

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

O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfanyloxyhydroxylamine (PubChem CID 58018334) has the molecular formula C21H26F3N3O3S2 and a molecular weight of 489.59 g/mol. Its IUPAC name is O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfanyloxyhydroxylamine.

Molecular Properties

Compound NameO-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfanyloxyhydroxylamine
PubChem CID58018334
Molecular FormulaC21H26F3N3O3S2
Molecular Weight489.59 g/mol
Exact Mass489.14
IUPAC NameO-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfanyloxyhydroxylamine
SMILESNOOSc1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O3S2/c22-21(23,24)19-14-18(32-30-29-25)6-7-20(19)26-16(8-9-27-10-12-28-13-11-27)15-31-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15,25H2/t16-/m1/s1
InChIKeySBNMDGPOXPYPJV-MRXNPFEDSA-N
XLogP4.83
TPSA68.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(trifluoromethyl)phenyl]sulfanyloxyhydroxylamine?
The IUPAC name of O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfanyloxyhydroxylamine (CID 58018334) is O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfanyloxyhydroxylamine.
What is the SMILES notation for O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfanyloxyhydroxylamine?
The canonical SMILES for O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfanyloxyhydroxylamine is NOOSc1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfanyloxyhydroxylamine?
The InChIKey is SBNMDGPOXPYPJV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26F3N3O3S2/c22-21(23,24)19-14-18(32-30-29-25)6-7-20(19)26-16(8-9-27-10-12-28-13-11-27)15-31-17-4-2-1-3-5-17/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-(trifluoromethyl)phenyl]sulfanyloxyhydroxylamine?
O-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfanyloxyhydroxylamine has a molecular weight of 489.59 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-(trifluoromethyl)phenyl]sulfanyloxyhydroxylamine is sourced from PubChem (CID 58018334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).