3-[(4-acetamidophenoxy)sulfinylamino]-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]propanamide

C33H43ClN8O6S — CID 20689993

About 3-[(4-acetamidophenoxy)sulfinylamino]-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]propanamide

3-[(4-acetamidophenoxy)sulfinylamino]-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]propanamide (PubChem CID 20689993) has the molecular formula C33H43ClN8O6S and a molecular weight of 715.28 g/mol. Its IUPAC name is 3-[(4-acetamidophenoxy)sulfinylamino]-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[(4-acetamidophenoxy)sulfinylamino]-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]propanamide
• PubChem CID: 20689993
• Molecular Formula: C33H43ClN8O6S
• Molecular Weight: 715.28 g/mol
• Exact Mass: 714.27
• IUPAC Name: 3-[(4-acetamidophenoxy)sulfinylamino]-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]propanamide
• SMILES: CC(=O)Nc1ccc(OS(=O)NCCC(=O)Nc2ccccc2OCC(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C(C)(C)C)[nH]n23)cc1
• InChI: InChI=1S/C33H43ClN8O6S/c1-20(43)36-21-13-15-22(16-14-21)48-49(46)35-18-17-25(44)37-23-11-9-10-12-24(23)47-19-26(45)38-33(7,8)32(5,6)30-40-39-29-27(34)28(31(2,3)4)41-42(29)30/h9-16,35,41H,17-19H2,1-8H3,(H,36,43)(H,37,44)(H,38,45)
• InChIKey: OOZJQGDZFGVHCX-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 180.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.28
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetamidophenoxy)sulfinylamino]-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]propanamide?

The IUPAC name of 3-[(4-acetamidophenoxy)sulfinylamino]-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]propanamide (CID 20689993) is 3-[(4-acetamidophenoxy)sulfinylamino]-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]propanamide.

What is the SMILES notation for 3-[(4-acetamidophenoxy)sulfinylamino]-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]propanamide?

The canonical SMILES for 3-[(4-acetamidophenoxy)sulfinylamino]-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]propanamide is CC(=O)Nc1ccc(OS(=O)NCCC(=O)Nc2ccccc2OCC(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C(C)(C)C)[nH]n23)cc1.

What is the InChIKey of 3-[(4-acetamidophenoxy)sulfinylamino]-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]propanamide?

The InChIKey is OOZJQGDZFGVHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN8O6S/c1-20(43)36-21-13-15-22(16-14-21)48-49(46)35-18-17-25(44)37-23-11-9-10-12-24(23)47-19-26(45)38-33(7,8)32(5,6)30-40-39-29-27(34)28(31(2,3)4)41-42(29)30/h9-16,35,41H,17-19H2,1-8H3,(H,36,43)(H,37,44)(H,38,45).

What are the key properties of 3-[(4-acetamidophenoxy)sulfinylamino]-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]propanamide?

3-[(4-acetamidophenoxy)sulfinylamino]-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]propanamide has a molecular weight of 715.28 g/mol, XLogP of 4.79, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-acetamidophenoxy)sulfinylamino]-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]propanamide is sourced from PubChem (CID 20689993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).