2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid

C21H24N2O6S — CID 90987747

IUPAC2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid
SMILESCC(Oc1cc(C(C)C)ccc1CCNS(=O)(=O)c1cc(C#N)ccc1O)C(=O)O
InChIInChI=1S/C21H24N2O6S/c1-13(2)17-6-5-16(19(11-17)29-14(3)21(25)26)8-9-23-30(27,28)20-10-15(12-22)4-7-18(20)24/h4-7,10-11,13-14,23-24H,8-9H2,1-3H3,(H,25,26)
InChIKeyRNQJFEPRWXHLSR-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.76
Rot. Bonds9

About 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid

2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid (PubChem CID 90987747) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid
PubChem CID90987747
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid
SMILESCC(Oc1cc(C(C)C)ccc1CCNS(=O)(=O)c1cc(C#N)ccc1O)C(=O)O
InChIInChI=1S/C21H24N2O6S/c1-13(2)17-6-5-16(19(11-17)29-14(3)21(25)26)8-9-23-30(27,28)20-10-15(12-22)4-7-18(20)24/h4-7,10-11,13-14,23-24H,8-9H2,1-3H3,(H,25,26)
InChIKeyRNQJFEPRWXHLSR-UHFFFAOYSA-N
XLogP2.76
TPSA136.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid?
The IUPAC name of 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid (CID 90987747) is 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid.
What is the SMILES notation for 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid?
The canonical SMILES for 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid is CC(Oc1cc(C(C)C)ccc1CCNS(=O)(=O)c1cc(C#N)ccc1O)C(=O)O.
What is the InChIKey of 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid?
The InChIKey is RNQJFEPRWXHLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-13(2)17-6-5-16(19(11-17)29-14(3)21(25)26)8-9-23-30(27,28)20-10-15(12-22)4-7-18(20)24/h4-7,10-11,13-14,23-24H,8-9H2,1-3H3,(H,25,26).
What are the key properties of 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid?
2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid has a molecular weight of 432.50 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid is sourced from PubChem (CID 90987747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).