(1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

C25H26N6O5S — CID 139505598

About (1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

(1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 139505598) has the molecular formula C25H26N6O5S and a molecular weight of 522.59 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)-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-hydroxy-6-methoxyphenyl)-5-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 139505598
• Molecular Formula: C25H26N6O5S
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.17
• IUPAC Name: (1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• SMILES: COc1cccc(O)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1c#cc(C)cc1
• InChI: InChI=1S/C25H26N6O5S/c1-15-9-11-18(12-10-15)24-28-29-25(31(24)21-19(32)7-6-8-20(21)35-4)30-37(33,34)17(3)22(36-5)23-26-13-16(2)14-27-23/h6-9,11,13-14,17,22,32H,1-5H3,(H,29,30)/t17-,22-/m0/s1
• InChIKey: LRCJWESOMDQAQL-JTSKRJEESA-N
• XLogP: 3.17
• TPSA: 141.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)-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-hydroxy-6-methoxyphenyl)-5-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 139505598) is (1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)-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-hydroxy-6-methoxyphenyl)-5-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)-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-hydroxy-6-methoxyphenyl)-5-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(O)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1c#cc(C)cc1.

What is the InChIKey of (1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The InChIKey is LRCJWESOMDQAQL-JTSKRJEESA-N. The full InChI is InChI=1S/C25H26N6O5S/c1-15-9-11-18(12-10-15)24-28-29-25(31(24)21-19(32)7-6-8-20(21)35-4)30-37(33,34)17(3)22(36-5)23-26-13-16(2)14-27-23/h6-9,11,13-14,17,22,32H,1-5H3,(H,29,30)/t17-,22-/m0/s1.

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

(1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 522.59 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 139505598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).