N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide

C27H34N2O5S — CID 11317990

IUPACN-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc([C@@H](O)CNCCc2ccc(OCCCCc3ccccc3)cc2)ccc1O
InChIInChI=1S/C27H34N2O5S/c1-35(32,33)29-25-19-23(12-15-26(25)30)27(31)20-28-17-16-22-10-13-24(14-11-22)34-18-6-5-9-21-7-3-2-4-8-21/h2-4,7-8,10-15,19,27-31H,5-6,9,16-18,20H2,1H3/t27-/m0/s1
InChIKeyFYOWHEIXDUQBPT-MHZLTWQESA-N
MW498.65 g/mol
LogP4.03
Rot. Bonds14

About N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide

N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide (PubChem CID 11317990) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
PubChem CID11317990
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC NameN-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc([C@@H](O)CNCCc2ccc(OCCCCc3ccccc3)cc2)ccc1O
InChIInChI=1S/C27H34N2O5S/c1-35(32,33)29-25-19-23(12-15-26(25)30)27(31)20-28-17-16-22-10-13-24(14-11-22)34-18-6-5-9-21-7-3-2-4-8-21/h2-4,7-8,10-15,19,27-31H,5-6,9,16-18,20H2,1H3/t27-/m0/s1
InChIKeyFYOWHEIXDUQBPT-MHZLTWQESA-N
XLogP4.03
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 72981161
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]formamide
CID 10411388
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 23134227
N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
CID 21438072
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 23134181
methyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate
CID 23134114
N-[5-[(1R)-2-(2-dibenzofuran-3-yloxyethylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 54267330
4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69102642
N-[2-hydroxy-5-[1-hydroxy-2-[6-(6-quinolin-2-ylhexoxy)hexylamino]ethyl]phenyl]methanesulfonamide
CID 22161748
N-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
CID 22111247
2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide
CID 69288808
methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate
CID 124854558

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide (CID 11317990) is N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cc([C@@H](O)CNCCc2ccc(OCCCCc3ccccc3)cc2)ccc1O.
What is the InChIKey of N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide?
The InChIKey is FYOWHEIXDUQBPT-MHZLTWQESA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-35(32,33)29-25-19-23(12-15-26(25)30)27(31)20-28-17-16-22-10-13-24(14-11-22)34-18-6-5-9-21-7-3-2-4-8-21/h2-4,7-8,10-15,19,27-31H,5-6,9,16-18,20H2,1H3/t27-/m0/s1.
What are the key properties of N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide?
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide has a molecular weight of 498.65 g/mol, XLogP of 4.03, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 11317990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).