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

C25H29N7O6S — CID 140808102

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

N-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methoxy]-1-(2-methylpyrimidin-5-yl)propane-2-sulfonamide (PubChem CID 140808102) has the molecular formula C25H29N7O6S and a molecular weight of 555.62 g/mol. Its IUPAC name is N-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methoxy]-1-(2-methylpyrimidin-5-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methoxy]-1-(2-methylpyrimidin-5-yl)propane-2-sulfonamide
• PubChem CID: 140808102
• Molecular Formula: C25H29N7O6S
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.19
• IUPAC Name: N-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methoxy]-1-(2-methylpyrimidin-5-yl)propane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(CONS(=O)(=O)C(C)Cc3cnc(C)nc3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C25H29N7O6S/c1-16(12-18-13-26-17(2)27-14-18)39(33,34)31-38-15-22-29-30-25(19-8-6-11-23(28-19)37-5)32(22)24-20(35-3)9-7-10-21(24)36-4/h6-11,13-14,16,31H,12,15H2,1-5H3
• InChIKey: KXAKBTJQGHLDAV-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 152.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methoxy]-1-(2-methylpyrimidin-5-yl)propane-2-sulfonamide (CID 140808102) is N-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methoxy]-1-(2-methylpyrimidin-5-yl)propane-2-sulfonamide.

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

The canonical SMILES for N-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methoxy]-1-(2-methylpyrimidin-5-yl)propane-2-sulfonamide is COc1cccc(-c2nnc(CONS(=O)(=O)C(C)Cc3cnc(C)nc3)n2-c2c(OC)cccc2OC)n1.

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

The InChIKey is KXAKBTJQGHLDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O6S/c1-16(12-18-13-26-17(2)27-14-18)39(33,34)31-38-15-22-29-30-25(19-8-6-11-23(28-19)37-5)32(22)24-20(35-3)9-7-10-21(24)36-4/h6-11,13-14,16,31H,12,15H2,1-5H3.

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

N-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methoxy]-1-(2-methylpyrimidin-5-yl)propane-2-sulfonamide has a molecular weight of 555.62 g/mol, XLogP of 2.44, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methoxy]-1-(2-methylpyrimidin-5-yl)propane-2-sulfonamide is sourced from PubChem (CID 140808102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).