2-[4-[2-[(6-propan-2-yl-3-propylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid

C26H31NO5S — CID 10389951

IUPAC2-[4-[2-[(6-propan-2-yl-3-propylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
SMILESCCCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2ccc(C(C)C)ccc1-2
InChIInChI=1S/C26H31NO5S/c1-4-5-21-16-25(24-13-9-20(18(2)3)8-12-23(21)24)33(30,31)27-15-14-19-6-10-22(11-7-19)32-17-26(28)29/h6-13,16,18,27H,4-5,14-15,17H2,1-3H3,(H,28,29)
InChIKeyBBSNOGQRNQKZRL-UHFFFAOYSA-N
MW469.60 g/mol
LogP4.85
Rot. Bonds11

About 2-[4-[2-[(6-propan-2-yl-3-propylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid

2-[4-[2-[(6-propan-2-yl-3-propylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid (PubChem CID 10389951) has the molecular formula C26H31NO5S and a molecular weight of 469.60 g/mol. Its IUPAC name is 2-[4-[2-[(6-propan-2-yl-3-propylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(6-propan-2-yl-3-propylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
PubChem CID10389951
Molecular FormulaC26H31NO5S
Molecular Weight469.60 g/mol
Exact Mass469.19
IUPAC Name2-[4-[2-[(6-propan-2-yl-3-propylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
SMILESCCCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2ccc(C(C)C)ccc1-2
InChIInChI=1S/C26H31NO5S/c1-4-5-21-16-25(24-13-9-20(18(2)3)8-12-23(21)24)33(30,31)27-15-14-19-6-10-22(11-7-19)32-17-26(28)29/h6-13,16,18,27H,4-5,14-15,17H2,1-3H3,(H,28,29)
InChIKeyBBSNOGQRNQKZRL-UHFFFAOYSA-N
XLogP4.85
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(6-propan-2-yl-3-propylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(6-propan-2-yl-3-propylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid (CID 10389951) is 2-[4-[2-[(6-propan-2-yl-3-propylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(6-propan-2-yl-3-propylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(6-propan-2-yl-3-propylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid is CCCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2ccc(C(C)C)ccc1-2.
What is the InChIKey of 2-[4-[2-[(6-propan-2-yl-3-propylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
The InChIKey is BBSNOGQRNQKZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5S/c1-4-5-21-16-25(24-13-9-20(18(2)3)8-12-23(21)24)33(30,31)27-15-14-19-6-10-22(11-7-19)32-17-26(28)29/h6-13,16,18,27H,4-5,14-15,17H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[2-[(6-propan-2-yl-3-propylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
2-[4-[2-[(6-propan-2-yl-3-propylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid has a molecular weight of 469.60 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(6-propan-2-yl-3-propylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 10389951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).