2-[2-(hydroxymethyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide

C20H19N3O4S2 — CID 46887938

IUPAC2-[2-(hydroxymethyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(Sc2ccccc2CO)c(C(=O)NCc2ccccn2)c1
InChIInChI=1S/C20H19N3O4S2/c21-29(26,27)16-8-9-19(28-18-7-2-1-5-14(18)13-24)17(11-16)20(25)23-12-15-6-3-4-10-22-15/h1-11,24H,12-13H2,(H,23,25)(H2,21,26,27)
InChIKeyINKDVZGBNWJINE-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.30
Rot. Bonds7

About 2-[2-(hydroxymethyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide

2-[2-(hydroxymethyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide (PubChem CID 46887938) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide
PubChem CID46887938
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Name2-[2-(hydroxymethyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(Sc2ccccc2CO)c(C(=O)NCc2ccccn2)c1
InChIInChI=1S/C20H19N3O4S2/c21-29(26,27)16-8-9-19(28-18-7-2-1-5-14(18)13-24)17(11-16)20(25)23-12-15-6-3-4-10-22-15/h1-11,24H,12-13H2,(H,23,25)(H2,21,26,27)
InChIKeyINKDVZGBNWJINE-UHFFFAOYSA-N
XLogP2.30
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide?
The IUPAC name of 2-[2-(hydroxymethyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide (CID 46887938) is 2-[2-(hydroxymethyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide?
The canonical SMILES for 2-[2-(hydroxymethyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide is NS(=O)(=O)c1ccc(Sc2ccccc2CO)c(C(=O)NCc2ccccn2)c1.
What is the InChIKey of 2-[2-(hydroxymethyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide?
The InChIKey is INKDVZGBNWJINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c21-29(26,27)16-8-9-19(28-18-7-2-1-5-14(18)13-24)17(11-16)20(25)23-12-15-6-3-4-10-22-15/h1-11,24H,12-13H2,(H,23,25)(H2,21,26,27).
What are the key properties of 2-[2-(hydroxymethyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide?
2-[2-(hydroxymethyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide has a molecular weight of 429.52 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)phenyl]sulfanyl-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide is sourced from PubChem (CID 46887938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).