2-[[4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]phenyl]sulfonylamino]acetic acid

C23H20N2O6S — CID 55772241

IUPAC2-[[4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(OCc3ccccn3)cc2)cc1
InChIInChI=1S/C23H20N2O6S/c26-22(18-7-11-21(12-8-18)32(29,30)25-15-23(27)28)13-6-17-4-9-20(10-5-17)31-16-19-3-1-2-14-24-19/h1-14,25H,15-16H2,(H,27,28)/b13-6+
InChIKeyFIGRUBPRAWUKDP-AWNIVKPZSA-N
MW452.49 g/mol
LogP2.92
Rot. Bonds10

About 2-[[4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]phenyl]sulfonylamino]acetic acid

2-[[4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]phenyl]sulfonylamino]acetic acid (PubChem CID 55772241) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-[[4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]phenyl]sulfonylamino]acetic acid
PubChem CID55772241
Molecular FormulaC23H20N2O6S
Molecular Weight452.49 g/mol
Exact Mass452.10
IUPAC Name2-[[4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(OCc3ccccn3)cc2)cc1
InChIInChI=1S/C23H20N2O6S/c26-22(18-7-11-21(12-8-18)32(29,30)25-15-23(27)28)13-6-17-4-9-20(10-5-17)31-16-19-3-1-2-14-24-19/h1-14,25H,15-16H2,(H,27,28)/b13-6+
InChIKeyFIGRUBPRAWUKDP-AWNIVKPZSA-N
XLogP2.92
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 55771914
(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55676181
N-ethyl-4-[3-(4-methoxyphenyl)prop-2-enoyl]benzenesulfonamide
CID 123832294
2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
CID 45474474
4-ethoxy-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzenesulfonamide
CID 87032975
(E)-N-(2-fluorophenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46547414
(E)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55616869
[2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 94392752
N-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide
CID 55864279
(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390232
4-[[3-(pyridin-2-ylmethoxy)phenyl]sulfamoyl]benzoic acid
CID 55645126
2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
CID 45474526

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]phenyl]sulfonylamino]acetic acid (CID 55772241) is 2-[[4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]phenyl]sulfonylamino]acetic acid is O=C(O)CNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(OCc3ccccn3)cc2)cc1.
What is the InChIKey of 2-[[4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]phenyl]sulfonylamino]acetic acid?
The InChIKey is FIGRUBPRAWUKDP-AWNIVKPZSA-N. The full InChI is InChI=1S/C23H20N2O6S/c26-22(18-7-11-21(12-8-18)32(29,30)25-15-23(27)28)13-6-17-4-9-20(10-5-17)31-16-19-3-1-2-14-24-19/h1-14,25H,15-16H2,(H,27,28)/b13-6+.
What are the key properties of 2-[[4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]phenyl]sulfonylamino]acetic acid?
2-[[4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]phenyl]sulfonylamino]acetic acid has a molecular weight of 452.49 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 55772241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).