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

C26H32N8O5S — CID 126590951

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

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(ethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 126590951) has the molecular formula C26H32N8O5S and a molecular weight of 568.66 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(ethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(ethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 126590951
• Molecular Formula: C26H32N8O5S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.22
• IUPAC Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(ethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• SMILES: CCNc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C26H32N8O5S/c1-7-27-21-13-8-10-18(30-21)25-31-32-26(34(25)22-19(37-4)11-9-12-20(22)38-5)33-40(35,36)17(3)23(39-6)24-28-14-16(2)15-29-24/h8-15,17,23H,7H2,1-6H3,(H,27,30)(H,32,33)/t17-,23-/m0/s1
• InChIKey: OHYRWUHOGQDGFV-SBUREZEXSA-N
• XLogP: 3.39
• TPSA: 155.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(ethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 126590951) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(ethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

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

The canonical SMILES for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(ethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is CCNc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1.

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

The InChIKey is OHYRWUHOGQDGFV-SBUREZEXSA-N. The full InChI is InChI=1S/C26H32N8O5S/c1-7-27-21-13-8-10-18(30-21)25-31-32-26(34(25)22-19(37-4)11-9-12-20(22)38-5)33-40(35,36)17(3)23(39-6)24-28-14-16(2)15-29-24/h8-15,17,23H,7H2,1-6H3,(H,27,30)(H,32,33)/t17-,23-/m0/s1.

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

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(ethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 568.66 g/mol, XLogP of 3.39, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(ethylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 126590951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).