2-[4-(2-methylbutan-2-yl)-2-(pyridin-2-ylsulfamoyl)phenoxy]tetradecanoic acid

C30H46N2O5S — CID 58722607

IUPAC2-[4-(2-methylbutan-2-yl)-2-(pyridin-2-ylsulfamoyl)phenoxy]tetradecanoic acid
SMILESCCCCCCCCCCCCC(Oc1ccc(C(C)(C)CC)cc1S(=O)(=O)Nc1ccccn1)C(=O)O
InChIInChI=1S/C30H46N2O5S/c1-5-7-8-9-10-11-12-13-14-15-18-26(29(33)34)37-25-21-20-24(30(3,4)6-2)23-27(25)38(35,36)32-28-19-16-17-22-31-28/h16-17,19-23,26H,5-15,18H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyYUXQYIREFYEBBX-UHFFFAOYSA-N
MW546.77 g/mol
LogP7.71
Rot. Bonds19

About 2-[4-(2-methylbutan-2-yl)-2-(pyridin-2-ylsulfamoyl)phenoxy]tetradecanoic acid

2-[4-(2-methylbutan-2-yl)-2-(pyridin-2-ylsulfamoyl)phenoxy]tetradecanoic acid (PubChem CID 58722607) has the molecular formula C30H46N2O5S and a molecular weight of 546.77 g/mol. Its IUPAC name is 2-[4-(2-methylbutan-2-yl)-2-(pyridin-2-ylsulfamoyl)phenoxy]tetradecanoic acid.

Molecular Properties

Compound Name2-[4-(2-methylbutan-2-yl)-2-(pyridin-2-ylsulfamoyl)phenoxy]tetradecanoic acid
PubChem CID58722607
Molecular FormulaC30H46N2O5S
Molecular Weight546.77 g/mol
Exact Mass546.31
IUPAC Name2-[4-(2-methylbutan-2-yl)-2-(pyridin-2-ylsulfamoyl)phenoxy]tetradecanoic acid
SMILESCCCCCCCCCCCCC(Oc1ccc(C(C)(C)CC)cc1S(=O)(=O)Nc1ccccn1)C(=O)O
InChIInChI=1S/C30H46N2O5S/c1-5-7-8-9-10-11-12-13-14-15-18-26(29(33)34)37-25-21-20-24(30(3,4)6-2)23-27(25)38(35,36)32-28-19-16-17-22-31-28/h16-17,19-23,26H,5-15,18H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyYUXQYIREFYEBBX-UHFFFAOYSA-N
XLogP7.71
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.77
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylbutan-2-yl)-2-(pyridin-2-ylsulfamoyl)phenoxy]tetradecanoic acid?
The IUPAC name of 2-[4-(2-methylbutan-2-yl)-2-(pyridin-2-ylsulfamoyl)phenoxy]tetradecanoic acid (CID 58722607) is 2-[4-(2-methylbutan-2-yl)-2-(pyridin-2-ylsulfamoyl)phenoxy]tetradecanoic acid.
What is the SMILES notation for 2-[4-(2-methylbutan-2-yl)-2-(pyridin-2-ylsulfamoyl)phenoxy]tetradecanoic acid?
The canonical SMILES for 2-[4-(2-methylbutan-2-yl)-2-(pyridin-2-ylsulfamoyl)phenoxy]tetradecanoic acid is CCCCCCCCCCCCC(Oc1ccc(C(C)(C)CC)cc1S(=O)(=O)Nc1ccccn1)C(=O)O.
What is the InChIKey of 2-[4-(2-methylbutan-2-yl)-2-(pyridin-2-ylsulfamoyl)phenoxy]tetradecanoic acid?
The InChIKey is YUXQYIREFYEBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O5S/c1-5-7-8-9-10-11-12-13-14-15-18-26(29(33)34)37-25-21-20-24(30(3,4)6-2)23-27(25)38(35,36)32-28-19-16-17-22-31-28/h16-17,19-23,26H,5-15,18H2,1-4H3,(H,31,32)(H,33,34).
What are the key properties of 2-[4-(2-methylbutan-2-yl)-2-(pyridin-2-ylsulfamoyl)phenoxy]tetradecanoic acid?
2-[4-(2-methylbutan-2-yl)-2-(pyridin-2-ylsulfamoyl)phenoxy]tetradecanoic acid has a molecular weight of 546.77 g/mol, XLogP of 7.71, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylbutan-2-yl)-2-(pyridin-2-ylsulfamoyl)phenoxy]tetradecanoic acid is sourced from PubChem (CID 58722607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).