3-(methoxymethyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid

C22H22N2O6S — CID 21310872

IUPAC3-(methoxymethyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid
SMILESCOCc1cccc(C(=O)O)c1N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H22N2O6S/c1-29-15-17-6-3-7-20(22(25)26)21(17)24(14-16-5-4-12-23-13-16)31(27,28)19-10-8-18(30-2)9-11-19/h3-13H,14-15H2,1-2H3,(H,25,26)
InChIKeyNMZFQYWCDBONOC-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.33
Rot. Bonds9

About 3-(methoxymethyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid

3-(methoxymethyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid (PubChem CID 21310872) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-(methoxymethyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-(methoxymethyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid
PubChem CID21310872
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name3-(methoxymethyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid
SMILESCOCc1cccc(C(=O)O)c1N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H22N2O6S/c1-29-15-17-6-3-7-20(22(25)26)21(17)24(14-16-5-4-12-23-13-16)31(27,28)19-10-8-18(30-2)9-11-19/h3-13H,14-15H2,1-2H3,(H,25,26)
InChIKeyNMZFQYWCDBONOC-UHFFFAOYSA-N
XLogP3.33
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid?
The IUPAC name of 3-(methoxymethyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid (CID 21310872) is 3-(methoxymethyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 3-(methoxymethyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid?
The canonical SMILES for 3-(methoxymethyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid is COCc1cccc(C(=O)O)c1N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 3-(methoxymethyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid?
The InChIKey is NMZFQYWCDBONOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-29-15-17-6-3-7-20(22(25)26)21(17)24(14-16-5-4-12-23-13-16)31(27,28)19-10-8-18(30-2)9-11-19/h3-13H,14-15H2,1-2H3,(H,25,26).
What are the key properties of 3-(methoxymethyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid?
3-(methoxymethyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid has a molecular weight of 442.49 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 21310872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).