2-[4-[4-[2-[[2-[3-(2-aminoethoxy)phenyl]-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyloxyphenoxy]acetic acid

C26H30N2O8S — CID 10230201

IUPAC2-[4-[4-[2-[[2-[3-(2-aminoethoxy)phenyl]-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyloxyphenoxy]acetic acid
SMILESNCCOc1cccc(C(O)CNCCc2ccc(S(=O)(=O)Oc3ccc(OCC(=O)O)cc3)cc2)c1
InChIInChI=1S/C26H30N2O8S/c27-13-15-34-23-3-1-2-20(16-23)25(29)17-28-14-12-19-4-10-24(11-5-19)37(32,33)36-22-8-6-21(7-9-22)35-18-26(30)31/h1-11,16,25,28-29H,12-15,17-18,27H2,(H,30,31)
InChIKeyPWTBZOBMTPKETE-UHFFFAOYSA-N
MW530.60 g/mol
LogP2.12
Rot. Bonds15

About 2-[4-[4-[2-[[2-[3-(2-aminoethoxy)phenyl]-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyloxyphenoxy]acetic acid

2-[4-[4-[2-[[2-[3-(2-aminoethoxy)phenyl]-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyloxyphenoxy]acetic acid (PubChem CID 10230201) has the molecular formula C26H30N2O8S and a molecular weight of 530.60 g/mol. Its IUPAC name is 2-[4-[4-[2-[[2-[3-(2-aminoethoxy)phenyl]-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyloxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[[2-[3-(2-aminoethoxy)phenyl]-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyloxyphenoxy]acetic acid
PubChem CID10230201
Molecular FormulaC26H30N2O8S
Molecular Weight530.60 g/mol
Exact Mass530.17
IUPAC Name2-[4-[4-[2-[[2-[3-(2-aminoethoxy)phenyl]-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyloxyphenoxy]acetic acid
SMILESNCCOc1cccc(C(O)CNCCc2ccc(S(=O)(=O)Oc3ccc(OCC(=O)O)cc3)cc2)c1
InChIInChI=1S/C26H30N2O8S/c27-13-15-34-23-3-1-2-20(16-23)25(29)17-28-14-12-19-4-10-24(11-5-19)37(32,33)36-22-8-6-21(7-9-22)35-18-26(30)31/h1-11,16,25,28-29H,12-15,17-18,27H2,(H,30,31)
InChIKeyPWTBZOBMTPKETE-UHFFFAOYSA-N
XLogP2.12
TPSA157.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[[2-[3-(2-aminoethoxy)phenyl]-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyloxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[4-[2-[[2-[3-(2-aminoethoxy)phenyl]-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyloxyphenoxy]acetic acid (CID 10230201) is 2-[4-[4-[2-[[2-[3-(2-aminoethoxy)phenyl]-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyloxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-[[2-[3-(2-aminoethoxy)phenyl]-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyloxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[2-[[2-[3-(2-aminoethoxy)phenyl]-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyloxyphenoxy]acetic acid is NCCOc1cccc(C(O)CNCCc2ccc(S(=O)(=O)Oc3ccc(OCC(=O)O)cc3)cc2)c1.
What is the InChIKey of 2-[4-[4-[2-[[2-[3-(2-aminoethoxy)phenyl]-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyloxyphenoxy]acetic acid?
The InChIKey is PWTBZOBMTPKETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O8S/c27-13-15-34-23-3-1-2-20(16-23)25(29)17-28-14-12-19-4-10-24(11-5-19)37(32,33)36-22-8-6-21(7-9-22)35-18-26(30)31/h1-11,16,25,28-29H,12-15,17-18,27H2,(H,30,31).
What are the key properties of 2-[4-[4-[2-[[2-[3-(2-aminoethoxy)phenyl]-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyloxyphenoxy]acetic acid?
2-[4-[4-[2-[[2-[3-(2-aminoethoxy)phenyl]-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyloxyphenoxy]acetic acid has a molecular weight of 530.60 g/mol, XLogP of 2.12, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[[2-[3-(2-aminoethoxy)phenyl]-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyloxyphenoxy]acetic acid is sourced from PubChem (CID 10230201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).