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

C23H30N6O6S — CID 175055376

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

(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-pyrrolidin-1-ylpropane-2-sulfonamide (PubChem CID 175055376) has the molecular formula C23H30N6O6S and a molecular weight of 518.60 g/mol. Its IUPAC name is (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-pyrrolidin-1-ylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-pyrrolidin-1-ylpropane-2-sulfonamide
• PubChem CID: 175055376
• Molecular Formula: C23H30N6O6S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.19
• IUPAC Name: (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-pyrrolidin-1-ylpropane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)C(O)N3CCCC3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C23H30N6O6S/c1-15(22(30)28-13-5-6-14-28)36(31,32)27-23-26-25-21(16-9-7-12-19(24-16)35-4)29(23)20-17(33-2)10-8-11-18(20)34-3/h7-12,15,22,30H,5-6,13-14H2,1-4H3,(H,26,27)/t15-,22?/m1/s1
• InChIKey: ALULDOXKEGZMBQ-JGHKVMFLSA-N
• XLogP: 1.90
• TPSA: 140.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-pyrrolidin-1-ylpropane-2-sulfonamide (CID 175055376) is (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-pyrrolidin-1-ylpropane-2-sulfonamide.

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

The canonical SMILES for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-pyrrolidin-1-ylpropane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)C(O)N3CCCC3)n2-c2c(OC)cccc2OC)n1.

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

The InChIKey is ALULDOXKEGZMBQ-JGHKVMFLSA-N. The full InChI is InChI=1S/C23H30N6O6S/c1-15(22(30)28-13-5-6-14-28)36(31,32)27-23-26-25-21(16-9-7-12-19(24-16)35-4)29(23)20-17(33-2)10-8-11-18(20)34-3/h7-12,15,22,30H,5-6,13-14H2,1-4H3,(H,26,27)/t15-,22?/m1/s1.

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

(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-pyrrolidin-1-ylpropane-2-sulfonamide has a molecular weight of 518.60 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-pyrrolidin-1-ylpropane-2-sulfonamide is sourced from PubChem (CID 175055376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).