sodium;2-[3-[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]-2-methylphenoxy]acetic acid;hydride

C25H29N2NaO5S — CID 173214882

IUPACsodium;2-[3-[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]-2-methylphenoxy]acetic acid;hydride
SMILESCc1c(OCC(=O)O)cccc1N(Cc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1cccnc1.[H-].[Na+]
InChIInChI=1S/C25H28N2O5S.Na.H/c1-18-22(8-5-9-23(18)32-17-24(28)29)27(33(30,31)21-7-6-14-26-15-21)16-19-10-12-20(13-11-19)25(2,3)4;;/h5-15H,16-17H2,1-4H3,(H,28,29);;/q;+1;-1
InChIKeyXYPIBZXZJKEOGU-UHFFFAOYSA-N
MW492.57 g/mol
LogP1.66
Rot. Bonds8

About sodium;2-[3-[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]-2-methylphenoxy]acetic acid;hydride

sodium;2-[3-[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]-2-methylphenoxy]acetic acid;hydride (PubChem CID 173214882) has the molecular formula C25H29N2NaO5S and a molecular weight of 492.57 g/mol. Its IUPAC name is sodium;2-[3-[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]-2-methylphenoxy]acetic acid;hydride.

Molecular Properties

Compound Namesodium;2-[3-[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]-2-methylphenoxy]acetic acid;hydride
PubChem CID173214882
Molecular FormulaC25H29N2NaO5S
Molecular Weight492.57 g/mol
Exact Mass492.17
IUPAC Namesodium;2-[3-[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]-2-methylphenoxy]acetic acid;hydride
SMILESCc1c(OCC(=O)O)cccc1N(Cc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1cccnc1.[H-].[Na+]
InChIInChI=1S/C25H28N2O5S.Na.H/c1-18-22(8-5-9-23(18)32-17-24(28)29)27(33(30,31)21-7-6-14-26-15-21)16-19-10-12-20(13-11-19)25(2,3)4;;/h5-15H,16-17H2,1-4H3,(H,28,29);;/q;+1;-1
InChIKeyXYPIBZXZJKEOGU-UHFFFAOYSA-N
XLogP1.66
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[3-[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]-2-methylphenoxy]acetic acid;hydride?
The IUPAC name of sodium;2-[3-[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]-2-methylphenoxy]acetic acid;hydride (CID 173214882) is sodium;2-[3-[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]-2-methylphenoxy]acetic acid;hydride.
What is the SMILES notation for sodium;2-[3-[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]-2-methylphenoxy]acetic acid;hydride?
The canonical SMILES for sodium;2-[3-[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]-2-methylphenoxy]acetic acid;hydride is Cc1c(OCC(=O)O)cccc1N(Cc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1cccnc1.[H-].[Na+].
What is the InChIKey of sodium;2-[3-[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]-2-methylphenoxy]acetic acid;hydride?
The InChIKey is XYPIBZXZJKEOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S.Na.H/c1-18-22(8-5-9-23(18)32-17-24(28)29)27(33(30,31)21-7-6-14-26-15-21)16-19-10-12-20(13-11-19)25(2,3)4;;/h5-15H,16-17H2,1-4H3,(H,28,29);;/q;+1;-1.
What are the key properties of sodium;2-[3-[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]-2-methylphenoxy]acetic acid;hydride?
sodium;2-[3-[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]-2-methylphenoxy]acetic acid;hydride has a molecular weight of 492.57 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[3-[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]-2-methylphenoxy]acetic acid;hydride is sourced from PubChem (CID 173214882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).