4-chloro-N-(pyridin-2-ylmethyl)-3-[[2-(pyridin-2-ylmethylcarbamoyl)phenyl]sulfamoyl]benzamide

C26H22ClN5O4S — CID 2355891

IUPAC4-chloro-N-(pyridin-2-ylmethyl)-3-[[2-(pyridin-2-ylmethylcarbamoyl)phenyl]sulfamoyl]benzamide
SMILESO=C(NCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccn2)c1
InChIInChI=1S/C26H22ClN5O4S/c27-22-12-11-18(25(33)30-16-19-7-3-5-13-28-19)15-24(22)37(35,36)32-23-10-2-1-9-21(23)26(34)31-17-20-8-4-6-14-29-20/h1-15,32H,16-17H2,(H,30,33)(H,31,34)
InChIKeyBTHLZSLQLMREGO-UHFFFAOYSA-N
MW536.01 g/mol
LogP3.79
Rot. Bonds9

About 4-chloro-N-(pyridin-2-ylmethyl)-3-[[2-(pyridin-2-ylmethylcarbamoyl)phenyl]sulfamoyl]benzamide

4-chloro-N-(pyridin-2-ylmethyl)-3-[[2-(pyridin-2-ylmethylcarbamoyl)phenyl]sulfamoyl]benzamide (PubChem CID 2355891) has the molecular formula C26H22ClN5O4S and a molecular weight of 536.01 g/mol. Its IUPAC name is 4-chloro-N-(pyridin-2-ylmethyl)-3-[[2-(pyridin-2-ylmethylcarbamoyl)phenyl]sulfamoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-(pyridin-2-ylmethyl)-3-[[2-(pyridin-2-ylmethylcarbamoyl)phenyl]sulfamoyl]benzamide
PubChem CID2355891
Molecular FormulaC26H22ClN5O4S
Molecular Weight536.01 g/mol
Exact Mass535.11
IUPAC Name4-chloro-N-(pyridin-2-ylmethyl)-3-[[2-(pyridin-2-ylmethylcarbamoyl)phenyl]sulfamoyl]benzamide
SMILESO=C(NCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccn2)c1
InChIInChI=1S/C26H22ClN5O4S/c27-22-12-11-18(25(33)30-16-19-7-3-5-13-28-19)15-24(22)37(35,36)32-23-10-2-1-9-21(23)26(34)31-17-20-8-4-6-14-29-20/h1-15,32H,16-17H2,(H,30,33)(H,31,34)
InChIKeyBTHLZSLQLMREGO-UHFFFAOYSA-N
XLogP3.79
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.01
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(pyridin-2-ylmethyl)-3-[[2-(pyridin-2-ylmethylcarbamoyl)phenyl]sulfamoyl]benzamide?
The IUPAC name of 4-chloro-N-(pyridin-2-ylmethyl)-3-[[2-(pyridin-2-ylmethylcarbamoyl)phenyl]sulfamoyl]benzamide (CID 2355891) is 4-chloro-N-(pyridin-2-ylmethyl)-3-[[2-(pyridin-2-ylmethylcarbamoyl)phenyl]sulfamoyl]benzamide.
What is the SMILES notation for 4-chloro-N-(pyridin-2-ylmethyl)-3-[[2-(pyridin-2-ylmethylcarbamoyl)phenyl]sulfamoyl]benzamide?
The canonical SMILES for 4-chloro-N-(pyridin-2-ylmethyl)-3-[[2-(pyridin-2-ylmethylcarbamoyl)phenyl]sulfamoyl]benzamide is O=C(NCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccn2)c1.
What is the InChIKey of 4-chloro-N-(pyridin-2-ylmethyl)-3-[[2-(pyridin-2-ylmethylcarbamoyl)phenyl]sulfamoyl]benzamide?
The InChIKey is BTHLZSLQLMREGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O4S/c27-22-12-11-18(25(33)30-16-19-7-3-5-13-28-19)15-24(22)37(35,36)32-23-10-2-1-9-21(23)26(34)31-17-20-8-4-6-14-29-20/h1-15,32H,16-17H2,(H,30,33)(H,31,34).
What are the key properties of 4-chloro-N-(pyridin-2-ylmethyl)-3-[[2-(pyridin-2-ylmethylcarbamoyl)phenyl]sulfamoyl]benzamide?
4-chloro-N-(pyridin-2-ylmethyl)-3-[[2-(pyridin-2-ylmethylcarbamoyl)phenyl]sulfamoyl]benzamide has a molecular weight of 536.01 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(pyridin-2-ylmethyl)-3-[[2-(pyridin-2-ylmethylcarbamoyl)phenyl]sulfamoyl]benzamide is sourced from PubChem (CID 2355891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).