sodium 2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate

C25H27N2NaO5S — CID 23674101

IUPACsodium 2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)[O-])c2)S(=O)(=O)c2cccnc2)cc1.[Na+]
InChIInChI=1S/C25H28N2O5S.Na/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29;/h4-15H,16-18H2,1-3H3,(H,28,29);/q;+1/p-1
InChIKeySVNBMCJEDANCKY-UHFFFAOYSA-M
MW490.56 g/mol
LogP-0.10
Rot. Bonds9

About sodium 2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate

sodium 2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate (PubChem CID 23674101) has the molecular formula C25H27N2NaO5S and a molecular weight of 490.56 g/mol. Its IUPAC name is sodium 2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate.

Molecular Properties

Compound Namesodium 2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate
PubChem CID23674101
Molecular FormulaC25H27N2NaO5S
Molecular Weight490.56 g/mol
Exact Mass490.15
IUPAC Namesodium 2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)[O-])c2)S(=O)(=O)c2cccnc2)cc1.[Na+]
InChIInChI=1S/C25H28N2O5S.Na/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29;/h4-15H,16-18H2,1-3H3,(H,28,29);/q;+1/p-1
InChIKeySVNBMCJEDANCKY-UHFFFAOYSA-M
XLogP-0.10
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate?
The IUPAC name of sodium 2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate (CID 23674101) is sodium 2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate.
What is the SMILES notation for sodium 2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate?
The canonical SMILES for sodium 2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate is CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)[O-])c2)S(=O)(=O)c2cccnc2)cc1.[Na+].
What is the InChIKey of sodium 2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate?
The InChIKey is SVNBMCJEDANCKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28N2O5S.Na/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29;/h4-15H,16-18H2,1-3H3,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate?
sodium 2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate has a molecular weight of 490.56 g/mol, XLogP of -0.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate is sourced from PubChem (CID 23674101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).