2-[4-[2-[(3-ethyl-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid

C25H29NO5S — CID 10343998

IUPAC2-[4-[2-[(3-ethyl-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
SMILESCCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2cc(C(C)C)cccc1-2
InChIInChI=1S/C25H29NO5S/c1-4-19-15-24(23-14-20(17(2)3)6-5-7-22(19)23)32(29,30)26-13-12-18-8-10-21(11-9-18)31-16-25(27)28/h5-11,14-15,17,26H,4,12-13,16H2,1-3H3,(H,27,28)
InChIKeyUFDITWSJZMRYBW-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.46
Rot. Bonds10

About 2-[4-[2-[(3-ethyl-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid

2-[4-[2-[(3-ethyl-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid (PubChem CID 10343998) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[4-[2-[(3-ethyl-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(3-ethyl-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
PubChem CID10343998
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name2-[4-[2-[(3-ethyl-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
SMILESCCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2cc(C(C)C)cccc1-2
InChIInChI=1S/C25H29NO5S/c1-4-19-15-24(23-14-20(17(2)3)6-5-7-22(19)23)32(29,30)26-13-12-18-8-10-21(11-9-18)31-16-25(27)28/h5-11,14-15,17,26H,4,12-13,16H2,1-3H3,(H,27,28)
InChIKeyUFDITWSJZMRYBW-UHFFFAOYSA-N
XLogP4.46
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-[(3-ethyl-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3-ethyl-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(3-ethyl-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid (CID 10343998) is 2-[4-[2-[(3-ethyl-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(3-ethyl-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(3-ethyl-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid is CCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2cc(C(C)C)cccc1-2.
What is the InChIKey of 2-[4-[2-[(3-ethyl-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
The InChIKey is UFDITWSJZMRYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-4-19-15-24(23-14-20(17(2)3)6-5-7-22(19)23)32(29,30)26-13-12-18-8-10-21(11-9-18)31-16-25(27)28/h5-11,14-15,17,26H,4,12-13,16H2,1-3H3,(H,27,28).
What are the key properties of 2-[4-[2-[(3-ethyl-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
2-[4-[2-[(3-ethyl-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid has a molecular weight of 455.58 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3-ethyl-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 10343998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).