N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide

C24H28N2O6S — CID 23134181

IUPACN-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
SMILESCOc1cccc(-c2ccc(OCCNCC(O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)c1
InChIInChI=1S/C24H28N2O6S/c1-31-21-5-3-4-18(14-21)17-6-9-20(10-7-17)32-13-12-25-16-24(28)19-8-11-23(27)22(15-19)26-33(2,29)30/h3-11,14-15,24-28H,12-13,16H2,1-2H3
InChIKeyDABJSBJYFMVZKA-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.14
Rot. Bonds11

About N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide

N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide (PubChem CID 23134181) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
PubChem CID23134181
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC NameN-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
SMILESCOc1cccc(-c2ccc(OCCNCC(O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)c1
InChIInChI=1S/C24H28N2O6S/c1-31-21-5-3-4-18(14-21)17-6-9-20(10-7-17)32-13-12-25-16-24(28)19-8-11-23(27)22(15-19)26-33(2,29)30/h3-11,14-15,24-28H,12-13,16H2,1-2H3
InChIKeyDABJSBJYFMVZKA-UHFFFAOYSA-N
XLogP3.14
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

methyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate
CID 23134114
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 23134227
methyl 3-[3-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]phenyl]prop-2-enoate
CID 69200879
4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid
CID 69201569
N-[5-[(1R)-2-(2-dibenzofuran-3-yloxyethylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 54267330
4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid
CID 69203455
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 11317990
2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid
CID 172685651
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 72981161
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-chloro-5-[(1R)-1-hydroxy-2-[2-[(7-methoxy-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 70036087
N-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
CID 22111247

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide (CID 23134181) is N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide is COc1cccc(-c2ccc(OCCNCC(O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)c1.
What is the InChIKey of N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide?
The InChIKey is DABJSBJYFMVZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-31-21-5-3-4-18(14-21)17-6-9-20(10-7-17)32-13-12-25-16-24(28)19-8-11-23(27)22(15-19)26-33(2,29)30/h3-11,14-15,24-28H,12-13,16H2,1-2H3.
What are the key properties of N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide?
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide has a molecular weight of 472.56 g/mol, XLogP of 3.14, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 23134181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).