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

C19H24F3N3O4S3 — CID 59224809

IUPACO-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(SOON)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H24F3N3O4S3/c1-25(2)11-10-14(13-30-15-6-4-3-5-7-15)24-17-9-8-16(31-29-28-23)12-18(17)32(26,27)19(20,21)22/h3-9,12,14,24H,10-11,13,23H2,1-2H3/t14-/m1/s1
InChIKeyBAEBENOSUFHLGT-CQSZACIVSA-N
MW511.61 g/mol
LogP4.33
Rot. Bonds12

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

O-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine (PubChem CID 59224809) has the molecular formula C19H24F3N3O4S3 and a molecular weight of 511.61 g/mol. Its IUPAC name is O-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine.

Molecular Properties

Compound NameO-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine
PubChem CID59224809
Molecular FormulaC19H24F3N3O4S3
Molecular Weight511.61 g/mol
Exact Mass511.09
IUPAC NameO-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(SOON)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H24F3N3O4S3/c1-25(2)11-10-14(13-30-15-6-4-3-5-7-15)24-17-9-8-16(31-29-28-23)12-18(17)32(26,27)19(20,21)22/h3-9,12,14,24H,10-11,13,23H2,1-2H3/t14-/m1/s1
InChIKeyBAEBENOSUFHLGT-CQSZACIVSA-N
XLogP4.33
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 54.33
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'}

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Frequently Asked Questions

What is the IUPAC name of O-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine?
The IUPAC name of O-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine (CID 59224809) is O-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine.
What is the SMILES notation for O-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine?
The canonical SMILES for O-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(SOON)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of O-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine?
The InChIKey is BAEBENOSUFHLGT-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24F3N3O4S3/c1-25(2)11-10-14(13-30-15-6-4-3-5-7-15)24-17-9-8-16(31-29-28-23)12-18(17)32(26,27)19(20,21)22/h3-9,12,14,24H,10-11,13,23H2,1-2H3/t14-/m1/s1.
What are the key properties of O-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine?
O-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine has a molecular weight of 511.61 g/mol, XLogP of 4.33, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanyloxyhydroxylamine is sourced from PubChem (CID 59224809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).