methyl 3-(hydroxymethyl)-2-(4-methoxyphenyl)sulfonyl-4-(pyridin-3-ylmethylamino)benzoate

C22H22N2O6S — CID 70053888

IUPACmethyl 3-(hydroxymethyl)-2-(4-methoxyphenyl)sulfonyl-4-(pyridin-3-ylmethylamino)benzoate
SMILESCOC(=O)c1ccc(NCc2cccnc2)c(CO)c1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H22N2O6S/c1-29-16-5-7-17(8-6-16)31(27,28)21-18(22(26)30-2)9-10-20(19(21)14-25)24-13-15-4-3-11-23-12-15/h3-12,24-25H,13-14H2,1-2H3
InChIKeyNIJONSPVGYIHGZ-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.81
Rot. Bonds8

About methyl 3-(hydroxymethyl)-2-(4-methoxyphenyl)sulfonyl-4-(pyridin-3-ylmethylamino)benzoate

methyl 3-(hydroxymethyl)-2-(4-methoxyphenyl)sulfonyl-4-(pyridin-3-ylmethylamino)benzoate (PubChem CID 70053888) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is methyl 3-(hydroxymethyl)-2-(4-methoxyphenyl)sulfonyl-4-(pyridin-3-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(hydroxymethyl)-2-(4-methoxyphenyl)sulfonyl-4-(pyridin-3-ylmethylamino)benzoate
PubChem CID70053888
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Namemethyl 3-(hydroxymethyl)-2-(4-methoxyphenyl)sulfonyl-4-(pyridin-3-ylmethylamino)benzoate
SMILESCOC(=O)c1ccc(NCc2cccnc2)c(CO)c1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H22N2O6S/c1-29-16-5-7-17(8-6-16)31(27,28)21-18(22(26)30-2)9-10-20(19(21)14-25)24-13-15-4-3-11-23-12-15/h3-12,24-25H,13-14H2,1-2H3
InChIKeyNIJONSPVGYIHGZ-UHFFFAOYSA-N
XLogP2.81
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(hydroxymethyl)-2-(4-methoxyphenyl)sulfonyl-4-(pyridin-3-ylmethylamino)benzoate?
The IUPAC name of methyl 3-(hydroxymethyl)-2-(4-methoxyphenyl)sulfonyl-4-(pyridin-3-ylmethylamino)benzoate (CID 70053888) is methyl 3-(hydroxymethyl)-2-(4-methoxyphenyl)sulfonyl-4-(pyridin-3-ylmethylamino)benzoate.
What is the SMILES notation for methyl 3-(hydroxymethyl)-2-(4-methoxyphenyl)sulfonyl-4-(pyridin-3-ylmethylamino)benzoate?
The canonical SMILES for methyl 3-(hydroxymethyl)-2-(4-methoxyphenyl)sulfonyl-4-(pyridin-3-ylmethylamino)benzoate is COC(=O)c1ccc(NCc2cccnc2)c(CO)c1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 3-(hydroxymethyl)-2-(4-methoxyphenyl)sulfonyl-4-(pyridin-3-ylmethylamino)benzoate?
The InChIKey is NIJONSPVGYIHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-29-16-5-7-17(8-6-16)31(27,28)21-18(22(26)30-2)9-10-20(19(21)14-25)24-13-15-4-3-11-23-12-15/h3-12,24-25H,13-14H2,1-2H3.
What are the key properties of methyl 3-(hydroxymethyl)-2-(4-methoxyphenyl)sulfonyl-4-(pyridin-3-ylmethylamino)benzoate?
methyl 3-(hydroxymethyl)-2-(4-methoxyphenyl)sulfonyl-4-(pyridin-3-ylmethylamino)benzoate has a molecular weight of 442.49 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hydroxymethyl)-2-(4-methoxyphenyl)sulfonyl-4-(pyridin-3-ylmethylamino)benzoate is sourced from PubChem (CID 70053888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).