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

C48H54N14O12S2 — CID 146401633

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

(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methylpyrimidin-5-yl)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-methylpyrimidin-5-yl)propane-2-sulfonamide (PubChem CID 146401633) has the molecular formula C48H54N14O12S2 and a molecular weight of 1083.18 g/mol. Its IUPAC name is (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methylpyrimidin-5-yl)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-methylpyrimidin-5-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methylpyrimidin-5-yl)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-methylpyrimidin-5-yl)propane-2-sulfonamide
• PubChem CID: 146401633
• Molecular Formula: C48H54N14O12S2
• Molecular Weight: 1083.18 g/mol
• Exact Mass: 1082.35
• IUPAC Name: (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methylpyrimidin-5-yl)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-methylpyrimidin-5-yl)propane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](O)c3cnc(C)nc3)n2-c2c(OC)cccc2OC)n1.COc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)[C@H](O)c3cnc(C)nc3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/2C24H27N7O6S/c2*1-14(22(32)16-12-25-15(2)26-13-16)38(33,34)30-24-29-28-23(17-8-6-11-20(27-17)37-5)31(24)21-18(35-3)9-7-10-19(21)36-4/h2*6-14,22,32H,1-5H3,(H,29,30)/t2*14-,22+/m10/s1
• InChIKey: MJXHEVQMQSXQOY-NXQYFANPSA-N
• XLogP: 4.63
• TPSA: 326.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.18
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

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

The IUPAC name of (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methylpyrimidin-5-yl)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-methylpyrimidin-5-yl)propane-2-sulfonamide (CID 146401633) is (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methylpyrimidin-5-yl)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-methylpyrimidin-5-yl)propane-2-sulfonamide.

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

The canonical SMILES for (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methylpyrimidin-5-yl)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-methylpyrimidin-5-yl)propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](O)c3cnc(C)nc3)n2-c2c(OC)cccc2OC)n1.COc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)[C@H](O)c3cnc(C)nc3)n2-c2c(OC)cccc2OC)n1.

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

The InChIKey is MJXHEVQMQSXQOY-NXQYFANPSA-N. The full InChI is InChI=1S/2C24H27N7O6S/c2*1-14(22(32)16-12-25-15(2)26-13-16)38(33,34)30-24-29-28-23(17-8-6-11-20(27-17)37-5)31(24)21-18(35-3)9-7-10-19(21)36-4/h2*6-14,22,32H,1-5H3,(H,29,30)/t2*14-,22+/m10/s1.

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

(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methylpyrimidin-5-yl)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-methylpyrimidin-5-yl)propane-2-sulfonamide has a molecular weight of 1083.18 g/mol, XLogP of 4.63, 20 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methylpyrimidin-5-yl)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-methylpyrimidin-5-yl)propane-2-sulfonamide is sourced from PubChem (CID 146401633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).