2-[5-buta-1,3-dien-2-yl-2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]acetic acid

C21H20N2O6S — CID 142903534

IUPAC2-[5-buta-1,3-dien-2-yl-2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]acetic acid
SMILESC=CC(=C)c1ccc(CCNS(=O)(=O)c2cc(C#N)ccc2O)c(OCC(=O)O)c1
InChIInChI=1S/C21H20N2O6S/c1-3-14(2)17-6-5-16(19(11-17)29-13-21(25)26)8-9-23-30(27,28)20-10-15(12-22)4-7-18(20)24/h3-7,10-11,23-24H,1-2,8-9,13H2,(H,25,26)
InChIKeyQWCUHDPUVVBCJR-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.45
Rot. Bonds10

About 2-[5-buta-1,3-dien-2-yl-2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]acetic acid

2-[5-buta-1,3-dien-2-yl-2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]acetic acid (PubChem CID 142903534) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-[5-buta-1,3-dien-2-yl-2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-buta-1,3-dien-2-yl-2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]acetic acid
PubChem CID142903534
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name2-[5-buta-1,3-dien-2-yl-2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]acetic acid
SMILESC=CC(=C)c1ccc(CCNS(=O)(=O)c2cc(C#N)ccc2O)c(OCC(=O)O)c1
InChIInChI=1S/C21H20N2O6S/c1-3-14(2)17-6-5-16(19(11-17)29-13-21(25)26)8-9-23-30(27,28)20-10-15(12-22)4-7-18(20)24/h3-7,10-11,23-24H,1-2,8-9,13H2,(H,25,26)
InChIKeyQWCUHDPUVVBCJR-UHFFFAOYSA-N
XLogP2.45
TPSA136.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-buta-1,3-dien-2-yl-2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-buta-1,3-dien-2-yl-2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]acetic acid (CID 142903534) is 2-[5-buta-1,3-dien-2-yl-2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-buta-1,3-dien-2-yl-2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-buta-1,3-dien-2-yl-2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]acetic acid is C=CC(=C)c1ccc(CCNS(=O)(=O)c2cc(C#N)ccc2O)c(OCC(=O)O)c1.
What is the InChIKey of 2-[5-buta-1,3-dien-2-yl-2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]acetic acid?
The InChIKey is QWCUHDPUVVBCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-3-14(2)17-6-5-16(19(11-17)29-13-21(25)26)8-9-23-30(27,28)20-10-15(12-22)4-7-18(20)24/h3-7,10-11,23-24H,1-2,8-9,13H2,(H,25,26).
What are the key properties of 2-[5-buta-1,3-dien-2-yl-2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]acetic acid?
2-[5-buta-1,3-dien-2-yl-2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]acetic acid has a molecular weight of 428.47 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-buta-1,3-dien-2-yl-2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 142903534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).