4-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol

C24H31N3O6S — CID 10141154

IUPAC4-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol
SMILESCC(C)(C)c1nc(CS(=O)(=O)c2ccc(CCNC[C@@H](O)COc3ccc(O)cc3)cc2)no1
InChIInChI=1S/C24H31N3O6S/c1-24(2,3)23-26-22(27-33-23)16-34(30,31)21-10-4-17(5-11-21)12-13-25-14-19(29)15-32-20-8-6-18(28)7-9-20/h4-11,19,25,28-29H,12-16H2,1-3H3/t19-/m1/s1
InChIKeyAVDOIUVMKWQZEJ-LJQANCHMSA-N
MW489.59 g/mol
LogP2.62
Rot. Bonds11

About 4-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol

4-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol (PubChem CID 10141154) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is 4-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol.

Molecular Properties

Compound Name4-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol
PubChem CID10141154
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name4-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol
SMILESCC(C)(C)c1nc(CS(=O)(=O)c2ccc(CCNC[C@@H](O)COc3ccc(O)cc3)cc2)no1
InChIInChI=1S/C24H31N3O6S/c1-24(2,3)23-26-22(27-33-23)16-34(30,31)21-10-4-17(5-11-21)12-13-25-14-19(29)15-32-20-8-6-18(28)7-9-20/h4-11,19,25,28-29H,12-16H2,1-3H3/t19-/m1/s1
InChIKeyAVDOIUVMKWQZEJ-LJQANCHMSA-N
XLogP2.62
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol
CID 18419567
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879605
tert-butyl N-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethyl]carbamate
CID 11166151
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid
CID 19385003
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879609
4-[(2S)-3-[2-[4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methylsulfinyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol
CID 12044210
N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide
CID 19385017
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid
CID 67683432

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol?
The IUPAC name of 4-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol (CID 10141154) is 4-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol.
What is the SMILES notation for 4-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol?
The canonical SMILES for 4-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol is CC(C)(C)c1nc(CS(=O)(=O)c2ccc(CCNC[C@@H](O)COc3ccc(O)cc3)cc2)no1.
What is the InChIKey of 4-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol?
The InChIKey is AVDOIUVMKWQZEJ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-24(2,3)23-26-22(27-33-23)16-34(30,31)21-10-4-17(5-11-21)12-13-25-14-19(29)15-32-20-8-6-18(28)7-9-20/h4-11,19,25,28-29H,12-16H2,1-3H3/t19-/m1/s1.
What are the key properties of 4-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol?
4-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol has a molecular weight of 489.59 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol is sourced from PubChem (CID 10141154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).