2-[4-[2-[(3-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid

C23H25NO5S — CID 10251927

IUPAC2-[4-[2-[(3-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
SMILESCC(C)c1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2cccccc1-2
InChIInChI=1S/C23H25NO5S/c1-16(2)21-14-22(20-7-5-3-4-6-19(20)21)30(27,28)24-13-12-17-8-10-18(11-9-17)29-15-23(25)26/h3-11,14,16,24H,12-13,15H2,1-2H3,(H,25,26)
InChIKeyOZVBLKWGJIVCIW-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.90
Rot. Bonds9

About 2-[4-[2-[(3-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid

2-[4-[2-[(3-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid (PubChem CID 10251927) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is 2-[4-[2-[(3-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(3-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
PubChem CID10251927
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name2-[4-[2-[(3-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
SMILESCC(C)c1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2cccccc1-2
InChIInChI=1S/C23H25NO5S/c1-16(2)21-14-22(20-7-5-3-4-6-19(20)21)30(27,28)24-13-12-17-8-10-18(11-9-17)29-15-23(25)26/h3-11,14,16,24H,12-13,15H2,1-2H3,(H,25,26)
InChIKeyOZVBLKWGJIVCIW-UHFFFAOYSA-N
XLogP3.90
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(3-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid (CID 10251927) is 2-[4-[2-[(3-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(3-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(3-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid is CC(C)c1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2cccccc1-2.
What is the InChIKey of 2-[4-[2-[(3-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
The InChIKey is OZVBLKWGJIVCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-16(2)21-14-22(20-7-5-3-4-6-19(20)21)30(27,28)24-13-12-17-8-10-18(11-9-17)29-15-23(25)26/h3-11,14,16,24H,12-13,15H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[2-[(3-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
2-[4-[2-[(3-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid has a molecular weight of 427.52 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 10251927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).