(2R)-1-amino-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)propane-2-sulfonamide

C22H33N5O5SSi — CID 153429926

About (2R)-1-amino-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)propane-2-sulfonamide

(2R)-1-amino-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)propane-2-sulfonamide (PubChem CID 153429926) has the molecular formula C22H33N5O5SSi and a molecular weight of 507.69 g/mol. Its IUPAC name is (2R)-1-amino-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (2R)-1-amino-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)propane-2-sulfonamide
• PubChem CID: 153429926
• Molecular Formula: C22H33N5O5SSi
• Molecular Weight: 507.69 g/mol
• Exact Mass: 507.20
• IUPAC Name: (2R)-1-amino-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)propane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(-c2ccco2)nnc1N(CC[Si](C)(C)C)S(=O)(=O)[C@H](C)CN
• InChI: InChI=1S/C22H33N5O5SSi/c1-16(15-23)33(28,29)26(12-14-34(4,5)6)22-25-24-21(19-11-8-13-32-19)27(22)20-17(30-2)9-7-10-18(20)31-3/h7-11,13,16H,12,14-15,23H2,1-6H3/t16-/m1/s1
• InChIKey: SEVYSGYQJTYOTC-MRXNPFEDSA-N
• XLogP: 3.37
• TPSA: 125.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.69
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-amino-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

The IUPAC name of (2R)-1-amino-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)propane-2-sulfonamide (CID 153429926) is (2R)-1-amino-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)propane-2-sulfonamide.

What is the SMILES notation for (2R)-1-amino-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

The canonical SMILES for (2R)-1-amino-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(-c2ccco2)nnc1N(CC[Si](C)(C)C)S(=O)(=O)[C@H](C)CN.

What is the InChIKey of (2R)-1-amino-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

The InChIKey is SEVYSGYQJTYOTC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H33N5O5SSi/c1-16(15-23)33(28,29)26(12-14-34(4,5)6)22-25-24-21(19-11-8-13-32-19)27(22)20-17(30-2)9-7-10-18(20)31-3/h7-11,13,16H,12,14-15,23H2,1-6H3/t16-/m1/s1.

What are the key properties of (2R)-1-amino-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

(2R)-1-amino-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)propane-2-sulfonamide has a molecular weight of 507.69 g/mol, XLogP of 3.37, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-amino-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)propane-2-sulfonamide is sourced from PubChem (CID 153429926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).