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

C24H27NO5S — CID 10411045

IUPAC2-[4-[2-[(3-butylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
SMILESCCCCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2cccccc1-2
InChIInChI=1S/C24H27NO5S/c1-2-3-7-19-16-23(22-9-6-4-5-8-21(19)22)31(28,29)25-15-14-18-10-12-20(13-11-18)30-17-24(26)27/h4-6,8-13,16,25H,2-3,7,14-15,17H2,1H3,(H,26,27)
InChIKeyMQXKSQJZLVZKMY-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.12
Rot. Bonds11

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

2-[4-[2-[(3-butylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid (PubChem CID 10411045) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-[4-[2-[(3-butylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(3-butylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
PubChem CID10411045
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Name2-[4-[2-[(3-butylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
SMILESCCCCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2cccccc1-2
InChIInChI=1S/C24H27NO5S/c1-2-3-7-19-16-23(22-9-6-4-5-8-21(19)22)31(28,29)25-15-14-18-10-12-20(13-11-18)30-17-24(26)27/h4-6,8-13,16,25H,2-3,7,14-15,17H2,1H3,(H,26,27)
InChIKeyMQXKSQJZLVZKMY-UHFFFAOYSA-N
XLogP4.12
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Sulotroban
CID 51550
2-[4-(2-Phenylethylsulfamoyl)phenoxy]acetic acid
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2-[4-[2-[(3-Propylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
CID 10025551
2-[4-[2-[(3-Propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
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2-[4-[2-[(3-Ethylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
CID 10341662
2-[4-[2-[(3-Ethyl-4-methoxyazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
CID 10343365
2-[4-[2-[(3-Ethyl-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
CID 10343998
2-[4-[2-[(3-Methyl-6-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
CID 10388584
2-[4-[2-[(3-Ethyl-6-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
CID 10389301
2-[4-[2-[(6-Propan-2-yl-3-propylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
CID 10389951
2-[4-[2-[(3-Methyl-7-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
CID 10411046

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3-butylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(3-butylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid (CID 10411045) is 2-[4-[2-[(3-butylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(3-butylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(3-butylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid is CCCCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2cccccc1-2.
What is the InChIKey of 2-[4-[2-[(3-butylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
The InChIKey is MQXKSQJZLVZKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-2-3-7-19-16-23(22-9-6-4-5-8-21(19)22)31(28,29)25-15-14-18-10-12-20(13-11-18)30-17-24(26)27/h4-6,8-13,16,25H,2-3,7,14-15,17H2,1H3,(H,26,27).
What are the key properties of 2-[4-[2-[(3-butylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
2-[4-[2-[(3-butylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid has a molecular weight of 441.55 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3-butylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 10411045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).