(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide

C21H23N5O6S2 — CID 139463045

About (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide (PubChem CID 139463045) has the molecular formula C21H23N5O6S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide
• PubChem CID: 139463045
• Molecular Formula: C21H23N5O6S2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.11
• IUPAC Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](O)c2cscn2)nnc1-c1ccc(C)o1
• InChI: InChI=1S/C21H23N5O6S2/c1-12-8-9-17(32-12)20-23-24-21(26(20)18-15(30-3)6-5-7-16(18)31-4)25-34(28,29)13(2)19(27)14-10-33-11-22-14/h5-11,13,19,27H,1-4H3,(H,24,25)/t13-,19-/m0/s1
• InChIKey: JADLAVQIMVVVCN-DJJJIMSYSA-N
• XLogP: 3.17
• TPSA: 141.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide?

The IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide (CID 139463045) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide.

What is the SMILES notation for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide?

The canonical SMILES for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](O)c2cscn2)nnc1-c1ccc(C)o1.

What is the InChIKey of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide?

The InChIKey is JADLAVQIMVVVCN-DJJJIMSYSA-N. The full InChI is InChI=1S/C21H23N5O6S2/c1-12-8-9-17(32-12)20-23-24-21(26(20)18-15(30-3)6-5-7-16(18)31-4)25-34(28,29)13(2)19(27)14-10-33-11-22-14/h5-11,13,19,27H,1-4H3,(H,24,25)/t13-,19-/m0/s1.

What are the key properties of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide?

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide has a molecular weight of 505.58 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide is sourced from PubChem (CID 139463045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).