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

C26H31NO6S — CID 11755122

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

2-[4-[2-[(3-ethyl-4-methoxy-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid (PubChem CID 11755122) has the molecular formula C26H31NO6S and a molecular weight of 485.60 g/mol. Its IUPAC name is 2-[4-[2-[(3-ethyl-4-methoxy-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[(3-ethyl-4-methoxy-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
• PubChem CID: 11755122
• Molecular Formula: C26H31NO6S
• Molecular Weight: 485.60 g/mol
• Exact Mass: 485.19
• IUPAC Name: 2-[4-[2-[(3-ethyl-4-methoxy-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
• SMILES: CCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2cc(C(C)C)ccc(OC)c1-2
• InChI: InChI=1S/C26H31NO6S/c1-5-19-15-24(22-14-20(17(2)3)8-11-23(32-4)26(19)22)34(30,31)27-13-12-18-6-9-21(10-7-18)33-16-25(28)29/h6-11,14-15,17,27H,5,12-13,16H2,1-4H3,(H,28,29)
• InChIKey: JBWPLKNOWBVBNE-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.60
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3-ethyl-4-methoxy-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[2-[(3-ethyl-4-methoxy-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid (CID 11755122) is 2-[4-[2-[(3-ethyl-4-methoxy-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[2-[(3-ethyl-4-methoxy-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[2-[(3-ethyl-4-methoxy-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)ccc(OC)c1-2.

What is the InChIKey of 2-[4-[2-[(3-ethyl-4-methoxy-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?

The InChIKey is JBWPLKNOWBVBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6S/c1-5-19-15-24(22-14-20(17(2)3)8-11-23(32-4)26(19)22)34(30,31)27-13-12-18-6-9-21(10-7-18)33-16-25(28)29/h6-11,14-15,17,27H,5,12-13,16H2,1-4H3,(H,28,29).

What are the key properties of 2-[4-[2-[(3-ethyl-4-methoxy-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?

2-[4-[2-[(3-ethyl-4-methoxy-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid has a molecular weight of 485.60 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(3-ethyl-4-methoxy-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 11755122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).