3-(benzylsulfamoyl)-4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide

C22H20ClN5O3S — CID 42279005

IUPAC3-(benzylsulfamoyl)-4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
SMILESO=C(NCCc1nnc2ccccn12)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H20ClN5O3S/c23-18-10-9-17(14-19(18)32(30,31)25-15-16-6-2-1-3-7-16)22(29)24-12-11-21-27-26-20-8-4-5-13-28(20)21/h1-10,13-14,25H,11-12,15H2,(H,24,29)
InChIKeyWEPZTBFVCIKCRN-UHFFFAOYSA-N
MW469.95 g/mol
LogP2.83
Rot. Bonds8

About 3-(benzylsulfamoyl)-4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide

3-(benzylsulfamoyl)-4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide (PubChem CID 42279005) has the molecular formula C22H20ClN5O3S and a molecular weight of 469.95 g/mol. Its IUPAC name is 3-(benzylsulfamoyl)-4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(benzylsulfamoyl)-4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
PubChem CID42279005
Molecular FormulaC22H20ClN5O3S
Molecular Weight469.95 g/mol
Exact Mass469.10
IUPAC Name3-(benzylsulfamoyl)-4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
SMILESO=C(NCCc1nnc2ccccn12)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H20ClN5O3S/c23-18-10-9-17(14-19(18)32(30,31)25-15-16-6-2-1-3-7-16)22(29)24-12-11-21-27-26-20-8-4-5-13-28(20)21/h1-10,13-14,25H,11-12,15H2,(H,24,29)
InChIKeyWEPZTBFVCIKCRN-UHFFFAOYSA-N
XLogP2.83
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfamoyl)-4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide?
The IUPAC name of 3-(benzylsulfamoyl)-4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide (CID 42279005) is 3-(benzylsulfamoyl)-4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-(benzylsulfamoyl)-4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide?
The canonical SMILES for 3-(benzylsulfamoyl)-4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide is O=C(NCCc1nnc2ccccn12)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of 3-(benzylsulfamoyl)-4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide?
The InChIKey is WEPZTBFVCIKCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3S/c23-18-10-9-17(14-19(18)32(30,31)25-15-16-6-2-1-3-7-16)22(29)24-12-11-21-27-26-20-8-4-5-13-28(20)21/h1-10,13-14,25H,11-12,15H2,(H,24,29).
What are the key properties of 3-(benzylsulfamoyl)-4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide?
3-(benzylsulfamoyl)-4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide has a molecular weight of 469.95 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfamoyl)-4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide is sourced from PubChem (CID 42279005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).