S-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]thiohydroxylamine

C21H26F3N3O3S3 — CID 178102203

IUPACS-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]thiohydroxylamine
SMILESNSc1ccc(NC(CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O3S3/c22-21(23,24)33(28,29)20-14-18(32-25)6-7-19(20)26-16(8-9-27-10-12-30-13-11-27)15-31-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15,25H2
InChIKeyTVDYFSGEMFCFOA-UHFFFAOYSA-N
MW521.65 g/mol
LogP4.24
Rot. Bonds10

About S-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]thiohydroxylamine

S-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]thiohydroxylamine (PubChem CID 178102203) has the molecular formula C21H26F3N3O3S3 and a molecular weight of 521.65 g/mol. Its IUPAC name is S-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]thiohydroxylamine
PubChem CID178102203
Molecular FormulaC21H26F3N3O3S3
Molecular Weight521.65 g/mol
Exact Mass521.11
IUPAC NameS-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]thiohydroxylamine
SMILESNSc1ccc(NC(CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O3S3/c22-21(23,24)33(28,29)20-14-18(32-25)6-7-19(20)26-16(8-9-27-10-12-30-13-11-27)15-31-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15,25H2
InChIKeyTVDYFSGEMFCFOA-UHFFFAOYSA-N
XLogP4.24
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]thiohydroxylamine?
The IUPAC name of S-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]thiohydroxylamine (CID 178102203) is S-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]thiohydroxylamine is NSc1ccc(NC(CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of S-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]thiohydroxylamine?
The InChIKey is TVDYFSGEMFCFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3S3/c22-21(23,24)33(28,29)20-14-18(32-25)6-7-19(20)26-16(8-9-27-10-12-30-13-11-27)15-31-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15,25H2.
What are the key properties of S-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]thiohydroxylamine?
S-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]thiohydroxylamine has a molecular weight of 521.65 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]thiohydroxylamine is sourced from PubChem (CID 178102203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).