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

C28H29N7O5S — CID 134523553

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

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-isoquinolin-5-yl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134523553) has the molecular formula C28H29N7O5S and a molecular weight of 575.65 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-isoquinolin-5-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-(2,6-dimethoxyphenyl)-5-isoquinolin-5-yl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 134523553
• Molecular Formula: C28H29N7O5S
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.20
• IUPAC Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-isoquinolin-5-yl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1cccc2cnccc12
• InChI: InChI=1S/C28H29N7O5S/c1-17-14-30-26(31-15-17)25(40-5)18(2)41(36,37)34-28-33-32-27(21-9-6-8-19-16-29-13-12-20(19)21)35(28)24-22(38-3)10-7-11-23(24)39-4/h6-16,18,25H,1-5H3,(H,33,34)/t18-,25-/m0/s1
• InChIKey: PLUZSSOPNUZBKI-BVZFJXPGSA-N
• XLogP: 4.12
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-isoquinolin-5-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-(2,6-dimethoxyphenyl)-5-isoquinolin-5-yl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 134523553) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-isoquinolin-5-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-(2,6-dimethoxyphenyl)-5-isoquinolin-5-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-(2,6-dimethoxyphenyl)-5-isoquinolin-5-yl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1cccc2cnccc12.

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

The InChIKey is PLUZSSOPNUZBKI-BVZFJXPGSA-N. The full InChI is InChI=1S/C28H29N7O5S/c1-17-14-30-26(31-15-17)25(40-5)18(2)41(36,37)34-28-33-32-27(21-9-6-8-19-16-29-13-12-20(19)21)35(28)24-22(38-3)10-7-11-23(24)39-4/h6-16,18,25H,1-5H3,(H,33,34)/t18-,25-/m0/s1.

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

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-isoquinolin-5-yl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 575.65 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-isoquinolin-5-yl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134523553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).