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

C24H27NO5S — CID 10388584

IUPAC2-[4-[2-[(3-methyl-6-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
SMILESCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2ccc(C(C)C)ccc1-2
InChIInChI=1S/C24H27NO5S/c1-16(2)19-6-10-21-17(3)14-23(22(21)11-7-19)31(28,29)25-13-12-18-4-8-20(9-5-18)30-15-24(26)27/h4-11,14,16,25H,12-13,15H2,1-3H3,(H,26,27)
InChIKeyUCLCSTBISZZIKS-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.21
Rot. Bonds9

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

2-[4-[2-[(3-methyl-6-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid (PubChem CID 10388584) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-[4-[2-[(3-methyl-6-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(3-methyl-6-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
PubChem CID10388584
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Name2-[4-[2-[(3-methyl-6-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid
SMILESCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2ccc(C(C)C)ccc1-2
InChIInChI=1S/C24H27NO5S/c1-16(2)19-6-10-21-17(3)14-23(22(21)11-7-19)31(28,29)25-13-12-18-4-8-20(9-5-18)30-15-24(26)27/h4-11,14,16,25H,12-13,15H2,1-3H3,(H,26,27)
InChIKeyUCLCSTBISZZIKS-UHFFFAOYSA-N
XLogP4.21
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.21
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-methyl-6-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(3-methyl-6-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid (CID 10388584) is 2-[4-[2-[(3-methyl-6-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(3-methyl-6-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(3-methyl-6-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid is Cc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2ccc(C(C)C)ccc1-2.
What is the InChIKey of 2-[4-[2-[(3-methyl-6-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
The InChIKey is UCLCSTBISZZIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-16(2)19-6-10-21-17(3)14-23(22(21)11-7-19)31(28,29)25-13-12-18-4-8-20(9-5-18)30-15-24(26)27/h4-11,14,16,25H,12-13,15H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-[2-[(3-methyl-6-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid?
2-[4-[2-[(3-methyl-6-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid has a molecular weight of 441.55 g/mol, XLogP of 4.21, 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-methyl-6-propan-2-ylazulen-1-yl)sulfonylamino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 10388584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).