methyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate

C25H28N2O7S — CID 23134114

IUPACmethyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(OCCNCC(O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)c1
InChIInChI=1S/C25H28N2O7S/c1-33-25(30)20-5-3-4-18(14-20)17-6-9-21(10-7-17)34-13-12-26-16-24(29)19-8-11-23(28)22(15-19)27-35(2,31)32/h3-11,14-15,24,26-29H,12-13,16H2,1-2H3
InChIKeyMVWVKNBFXRTNQD-UHFFFAOYSA-N
MW500.57 g/mol
LogP2.92
Rot. Bonds11

About methyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate

methyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate (PubChem CID 23134114) has the molecular formula C25H28N2O7S and a molecular weight of 500.57 g/mol. Its IUPAC name is methyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate
PubChem CID23134114
Molecular FormulaC25H28N2O7S
Molecular Weight500.57 g/mol
Exact Mass500.16
IUPAC Namemethyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(OCCNCC(O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)c1
InChIInChI=1S/C25H28N2O7S/c1-33-25(30)20-5-3-4-18(14-20)17-6-9-21(10-7-17)34-13-12-26-16-24(29)19-8-11-23(28)22(15-19)27-35(2,31)32/h3-11,14-15,24,26-29H,12-13,16H2,1-2H3
InChIKeyMVWVKNBFXRTNQD-UHFFFAOYSA-N
XLogP2.92
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 23134181
methyl 3-[3-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]phenyl]prop-2-enoate
CID 69200879
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 23134227
4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid
CID 69201569
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-[5-[(1R)-2-(2-dibenzofuran-3-yloxyethylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 54267330
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 72981161
4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoic acid
CID 23134344
4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,5-dimethylphenyl]benzoic acid
CID 69202175
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate (CID 23134114) is methyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(OCCNCC(O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)c1.
What is the InChIKey of methyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate?
The InChIKey is MVWVKNBFXRTNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7S/c1-33-25(30)20-5-3-4-18(14-20)17-6-9-21(10-7-17)34-13-12-26-16-24(29)19-8-11-23(28)22(15-19)27-35(2,31)32/h3-11,14-15,24,26-29H,12-13,16H2,1-2H3.
What are the key properties of methyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate?
methyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate has a molecular weight of 500.57 g/mol, XLogP of 2.92, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate is sourced from PubChem (CID 23134114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).