3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide

C19H23N5O3S2 — CID 95777034

About 3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide

3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide (PubChem CID 95777034) has the molecular formula C19H23N5O3S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide.

Molecular Properties

• Compound Name: 3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide
• PubChem CID: 95777034
• Molecular Formula: C19H23N5O3S2
• Molecular Weight: 433.56 g/mol
• Exact Mass: 433.12
• IUPAC Name: 3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide
• SMILES: CSCC[C@H](NC(=O)c1cc(C)c(C)c(S(N)(=O)=O)c1)c1nnc2ccccn12
• InChI: InChI=1S/C19H23N5O3S2/c1-12-10-14(11-16(13(12)2)29(20,26)27)19(25)21-15(7-9-28-3)18-23-22-17-6-4-5-8-24(17)18/h4-6,8,10-11,15H,7,9H2,1-3H3,(H,21,25)(H2,20,26,27)/t15-/m0/s1
• InChIKey: HUHKRMDOPIDPOW-HNNXBMFYSA-N
• XLogP: 2.22
• TPSA: 119.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.56
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide?

The IUPAC name of 3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide (CID 95777034) is 3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide.

What is the SMILES notation for 3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide?

The canonical SMILES for 3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide is CSCC[C@H](NC(=O)c1cc(C)c(C)c(S(N)(=O)=O)c1)c1nnc2ccccn12.

What is the InChIKey of 3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide?

The InChIKey is HUHKRMDOPIDPOW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N5O3S2/c1-12-10-14(11-16(13(12)2)29(20,26)27)19(25)21-15(7-9-28-3)18-23-22-17-6-4-5-8-24(17)18/h4-6,8,10-11,15H,7,9H2,1-3H3,(H,21,25)(H2,20,26,27)/t15-/m0/s1.

What are the key properties of 3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide?

3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide has a molecular weight of 433.56 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide is sourced from PubChem (CID 95777034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).