2-[3-[[(4-tert-butylphenyl)methyl-(1-oxidopyridin-1-ium-3-yl)sulfonylamino]methyl]phenoxy]acetic acid

C25H28N2O6S — CID 10174241

IUPAC2-[3-[[(4-tert-butylphenyl)methyl-(1-oxidopyridin-1-ium-3-yl)sulfonylamino]methyl]phenoxy]acetic acid
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc[n+]([O-])c2)cc1
InChIInChI=1S/C25H28N2O6S/c1-25(2,3)21-11-9-19(10-12-21)15-27(34(31,32)23-8-5-13-26(30)17-23)16-20-6-4-7-22(14-20)33-18-24(28)29/h4-14,17H,15-16,18H2,1-3H3,(H,28,29)
InChIKeyCDSQRBFQTYKJBP-UHFFFAOYSA-N
MW484.57 g/mol
LogP3.47
Rot. Bonds9

About 2-[3-[[(4-tert-butylphenyl)methyl-(1-oxidopyridin-1-ium-3-yl)sulfonylamino]methyl]phenoxy]acetic acid

2-[3-[[(4-tert-butylphenyl)methyl-(1-oxidopyridin-1-ium-3-yl)sulfonylamino]methyl]phenoxy]acetic acid (PubChem CID 10174241) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is 2-[3-[[(4-tert-butylphenyl)methyl-(1-oxidopyridin-1-ium-3-yl)sulfonylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(4-tert-butylphenyl)methyl-(1-oxidopyridin-1-ium-3-yl)sulfonylamino]methyl]phenoxy]acetic acid
PubChem CID10174241
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Name2-[3-[[(4-tert-butylphenyl)methyl-(1-oxidopyridin-1-ium-3-yl)sulfonylamino]methyl]phenoxy]acetic acid
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc[n+]([O-])c2)cc1
InChIInChI=1S/C25H28N2O6S/c1-25(2,3)21-11-9-19(10-12-21)15-27(34(31,32)23-8-5-13-26(30)17-23)16-20-6-4-7-22(14-20)33-18-24(28)29/h4-14,17H,15-16,18H2,1-3H3,(H,28,29)
InChIKeyCDSQRBFQTYKJBP-UHFFFAOYSA-N
XLogP3.47
TPSA110.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4-tert-butylphenyl)methyl-(1-oxidopyridin-1-ium-3-yl)sulfonylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(4-tert-butylphenyl)methyl-(1-oxidopyridin-1-ium-3-yl)sulfonylamino]methyl]phenoxy]acetic acid (CID 10174241) is 2-[3-[[(4-tert-butylphenyl)methyl-(1-oxidopyridin-1-ium-3-yl)sulfonylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(4-tert-butylphenyl)methyl-(1-oxidopyridin-1-ium-3-yl)sulfonylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(4-tert-butylphenyl)methyl-(1-oxidopyridin-1-ium-3-yl)sulfonylamino]methyl]phenoxy]acetic acid is CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc[n+]([O-])c2)cc1.
What is the InChIKey of 2-[3-[[(4-tert-butylphenyl)methyl-(1-oxidopyridin-1-ium-3-yl)sulfonylamino]methyl]phenoxy]acetic acid?
The InChIKey is CDSQRBFQTYKJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-25(2,3)21-11-9-19(10-12-21)15-27(34(31,32)23-8-5-13-26(30)17-23)16-20-6-4-7-22(14-20)33-18-24(28)29/h4-14,17H,15-16,18H2,1-3H3,(H,28,29).
What are the key properties of 2-[3-[[(4-tert-butylphenyl)methyl-(1-oxidopyridin-1-ium-3-yl)sulfonylamino]methyl]phenoxy]acetic acid?
2-[3-[[(4-tert-butylphenyl)methyl-(1-oxidopyridin-1-ium-3-yl)sulfonylamino]methyl]phenoxy]acetic acid has a molecular weight of 484.57 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4-tert-butylphenyl)methyl-(1-oxidopyridin-1-ium-3-yl)sulfonylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 10174241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).