4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide

C27H34N2O5S — CID 59879605

IUPAC4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C27H34N2O5S/c1-27(2,3)21-6-14-26(15-7-21)35(32,33)29-22-8-4-20(5-9-22)16-17-28-18-24(31)19-34-25-12-10-23(30)11-13-25/h4-15,24,28-31H,16-19H2,1-3H3/t24-/m0/s1
InChIKeyJGWALDDYHKCTBO-DEOSSOPVSA-N
MW498.65 g/mol
LogP4.06
Rot. Bonds11

About 4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide

4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 59879605) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide
PubChem CID59879605
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC Name4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C27H34N2O5S/c1-27(2,3)21-6-14-26(15-7-21)35(32,33)29-22-8-4-20(5-9-22)16-17-28-18-24(31)19-34-25-12-10-23(30)11-13-25/h4-15,24,28-31H,16-19H2,1-3H3/t24-/m0/s1
InChIKeyJGWALDDYHKCTBO-DEOSSOPVSA-N
XLogP4.06
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879609
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-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol
CID 10141154
N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide
CID 19385017
N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 25107956
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 67809552
N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 19384973
4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]benzenesulfonamide
CID 1300823
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide
CID 19384980

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide (CID 59879605) is 4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide?
The InChIKey is JGWALDDYHKCTBO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-27(2,3)21-6-14-26(15-7-21)35(32,33)29-22-8-4-20(5-9-22)16-17-28-18-24(31)19-34-25-12-10-23(30)11-13-25/h4-15,24,28-31H,16-19H2,1-3H3/t24-/m0/s1.
What are the key properties of 4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 498.65 g/mol, XLogP of 4.06, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 59879605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).