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

C22H23NO5S — CID 10341662

IUPAC2-[4-[2-[(3-ethylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
SMILESCCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2cccccc1-2
InChIInChI=1S/C22H23NO5S/c1-2-17-14-21(20-7-5-3-4-6-19(17)20)29(26,27)23-13-12-16-8-10-18(11-9-16)28-15-22(24)25/h3-11,14,23H,2,12-13,15H2,1H3,(H,24,25)
InChIKeyNEVRBPDBIXCUGZ-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.34
Rot. Bonds9

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

2-[4-[2-[(3-ethylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid (PubChem CID 10341662) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[4-[2-[(3-ethylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(3-ethylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
PubChem CID10341662
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name2-[4-[2-[(3-ethylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
SMILESCCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2cccccc1-2
InChIInChI=1S/C22H23NO5S/c1-2-17-14-21(20-7-5-3-4-6-19(17)20)29(26,27)23-13-12-16-8-10-18(11-9-16)28-15-22(24)25/h3-11,14,23H,2,12-13,15H2,1H3,(H,24,25)
InChIKeyNEVRBPDBIXCUGZ-UHFFFAOYSA-N
XLogP3.34
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.34
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-ethylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(3-ethylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid (CID 10341662) is 2-[4-[2-[(3-ethylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(3-ethylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(3-ethylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid is CCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2cccccc1-2.
What is the InChIKey of 2-[4-[2-[(3-ethylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
The InChIKey is NEVRBPDBIXCUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-2-17-14-21(20-7-5-3-4-6-19(17)20)29(26,27)23-13-12-16-8-10-18(11-9-16)28-15-22(24)25/h3-11,14,23H,2,12-13,15H2,1H3,(H,24,25).
What are the key properties of 2-[4-[2-[(3-ethylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
2-[4-[2-[(3-ethylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid has a molecular weight of 413.50 g/mol, XLogP of 3.34, 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-ethylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 10341662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).