2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide

C17H22N6O3S2 — CID 16586332

About 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide

2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide (PubChem CID 16586332) has the molecular formula C17H22N6O3S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
• PubChem CID: 16586332
• Molecular Formula: C17H22N6O3S2
• Molecular Weight: 422.54 g/mol
• Exact Mass: 422.12
• IUPAC Name: 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
• SMILES: NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(N3CCCC3)n2C2CC2)c1
• InChI: InChI=1S/C17H22N6O3S2/c18-28(25,26)14-5-3-4-12(10-14)19-15(24)11-27-17-21-20-16(22-8-1-2-9-22)23(17)13-6-7-13/h3-5,10,13H,1-2,6-9,11H2,(H,19,24)(H2,18,25,26)
• InChIKey: LECNQGKVGLLHKQ-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 123.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.54
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?

The IUPAC name of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide (CID 16586332) is 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide.

What is the SMILES notation for 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?

The canonical SMILES for 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide is NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(N3CCCC3)n2C2CC2)c1.

What is the InChIKey of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?

The InChIKey is LECNQGKVGLLHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3S2/c18-28(25,26)14-5-3-4-12(10-14)19-15(24)11-27-17-21-20-16(22-8-1-2-9-22)23(17)13-6-7-13/h3-5,10,13H,1-2,6-9,11H2,(H,19,24)(H2,18,25,26).

What are the key properties of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?

2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide has a molecular weight of 422.54 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide is sourced from PubChem (CID 16586332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).