4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid

C25H28N2O7S — CID 69203455

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid
SMILESCc1cc(OCCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H28N2O7S/c1-16-13-20(8-9-21(16)17-3-5-18(6-4-17)25(30)31)34-12-11-26-15-24(29)19-7-10-23(28)22(14-19)27-35(2,32)33/h3-10,13-14,24,26-29H,11-12,15H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyBMNPYRSWUXHSEF-DEOSSOPVSA-N
MW500.57 g/mol
LogP3.14
Rot. Bonds11

About 4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid

4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid (PubChem CID 69203455) has the molecular formula C25H28N2O7S and a molecular weight of 500.57 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid
PubChem CID69203455
Molecular FormulaC25H28N2O7S
Molecular Weight500.57 g/mol
Exact Mass500.16
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid
SMILESCc1cc(OCCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H28N2O7S/c1-16-13-20(8-9-21(16)17-3-5-18(6-4-17)25(30)31)34-12-11-26-15-24(29)19-7-10-23(28)22(14-19)27-35(2,32)33/h3-10,13-14,24,26-29H,11-12,15H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyBMNPYRSWUXHSEF-DEOSSOPVSA-N
XLogP3.14
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 53.14
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid (CID 69203455) is 4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid is Cc1cc(OCCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid?
The InChIKey is BMNPYRSWUXHSEF-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H28N2O7S/c1-16-13-20(8-9-21(16)17-3-5-18(6-4-17)25(30)31)34-12-11-26-15-24(29)19-7-10-23(28)22(14-19)27-35(2,32)33/h3-10,13-14,24,26-29H,11-12,15H2,1-2H3,(H,30,31)/t24-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid?
4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid has a molecular weight of 500.57 g/mol, XLogP of 3.14, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid is sourced from PubChem (CID 69203455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).