4-[[4,5-dimethyl-2-[pyridin-2-ylmethyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid

C27H25N3O5S — CID 24772255

IUPAC4-[[4,5-dimethyl-2-[pyridin-2-ylmethyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid
SMILESCc1cc(OCc2ccc(C(=O)O)cc2)c(N(Cc2ccccn2)S(=O)(=O)c2ccccn2)cc1C
InChIInChI=1S/C27H25N3O5S/c1-19-15-24(25(16-20(19)2)35-18-21-9-11-22(12-10-21)27(31)32)30(17-23-7-3-5-13-28-23)36(33,34)26-8-4-6-14-29-26/h3-16H,17-18H2,1-2H3,(H,31,32)
InChIKeyZXWNMSNKPDIZHR-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.77
Rot. Bonds9

About 4-[[4,5-dimethyl-2-[pyridin-2-ylmethyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid

4-[[4,5-dimethyl-2-[pyridin-2-ylmethyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid (PubChem CID 24772255) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is 4-[[4,5-dimethyl-2-[pyridin-2-ylmethyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4,5-dimethyl-2-[pyridin-2-ylmethyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid
PubChem CID24772255
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC Name4-[[4,5-dimethyl-2-[pyridin-2-ylmethyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid
SMILESCc1cc(OCc2ccc(C(=O)O)cc2)c(N(Cc2ccccn2)S(=O)(=O)c2ccccn2)cc1C
InChIInChI=1S/C27H25N3O5S/c1-19-15-24(25(16-20(19)2)35-18-21-9-11-22(12-10-21)27(31)32)30(17-23-7-3-5-13-28-23)36(33,34)26-8-4-6-14-29-26/h3-16H,17-18H2,1-2H3,(H,31,32)
InChIKeyZXWNMSNKPDIZHR-UHFFFAOYSA-N
XLogP4.77
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-dimethyl-2-[pyridin-2-ylmethyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4,5-dimethyl-2-[pyridin-2-ylmethyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid (CID 24772255) is 4-[[4,5-dimethyl-2-[pyridin-2-ylmethyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4,5-dimethyl-2-[pyridin-2-ylmethyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4,5-dimethyl-2-[pyridin-2-ylmethyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid is Cc1cc(OCc2ccc(C(=O)O)cc2)c(N(Cc2ccccn2)S(=O)(=O)c2ccccn2)cc1C.
What is the InChIKey of 4-[[4,5-dimethyl-2-[pyridin-2-ylmethyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid?
The InChIKey is ZXWNMSNKPDIZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-19-15-24(25(16-20(19)2)35-18-21-9-11-22(12-10-21)27(31)32)30(17-23-7-3-5-13-28-23)36(33,34)26-8-4-6-14-29-26/h3-16H,17-18H2,1-2H3,(H,31,32).
What are the key properties of 4-[[4,5-dimethyl-2-[pyridin-2-ylmethyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid?
4-[[4,5-dimethyl-2-[pyridin-2-ylmethyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid has a molecular weight of 503.58 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,5-dimethyl-2-[pyridin-2-ylmethyl(pyridin-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 24772255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).