(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)propane-2-sulfonamide

C26H29N5O7S — CID 122702205

About (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)propane-2-sulfonamide

(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)propane-2-sulfonamide (PubChem CID 122702205) has the molecular formula C26H29N5O7S and a molecular weight of 555.61 g/mol. Its IUPAC name is (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)propane-2-sulfonamide
• PubChem CID: 122702205
• Molecular Formula: C26H29N5O7S
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.18
• IUPAC Name: (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)propane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)[C@H](O)c3ccccc3OC)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C26H29N5O7S/c1-16(24(32)17-10-6-7-12-19(17)35-2)39(33,34)30-26-29-28-25(18-11-8-15-22(27-18)38-5)31(26)23-20(36-3)13-9-14-21(23)37-4/h6-16,24,32H,1-5H3,(H,29,30)/t16-,24+/m1/s1
• InChIKey: WPHAFTSWYCMTRN-GYCJOSAFSA-N
• XLogP: 3.23
• TPSA: 146.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)propane-2-sulfonamide (CID 122702205) is (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)propane-2-sulfonamide.

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

The canonical SMILES for (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)[C@H](O)c3ccccc3OC)n2-c2c(OC)cccc2OC)n1.

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

The InChIKey is WPHAFTSWYCMTRN-GYCJOSAFSA-N. The full InChI is InChI=1S/C26H29N5O7S/c1-16(24(32)17-10-6-7-12-19(17)35-2)39(33,34)30-26-29-28-25(18-11-8-15-22(27-18)38-5)31(26)23-20(36-3)13-9-14-21(23)37-4/h6-16,24,32H,1-5H3,(H,29,30)/t16-,24+/m1/s1.

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

(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)propane-2-sulfonamide has a molecular weight of 555.61 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)propane-2-sulfonamide is sourced from PubChem (CID 122702205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).