N-[4-(2,6-dimethoxyphenyl)-5-[6-(2-hydroxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide

C25H28FN7O6S — CID 140771429

About N-[4-(2,6-dimethoxyphenyl)-5-[6-(2-hydroxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide

N-[4-(2,6-dimethoxyphenyl)-5-[6-(2-hydroxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 140771429) has the molecular formula C25H28FN7O6S and a molecular weight of 573.61 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-[6-(2-hydroxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,6-dimethoxyphenyl)-5-[6-(2-hydroxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
• PubChem CID: 140771429
• Molecular Formula: C25H28FN7O6S
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.18
• IUPAC Name: N-[4-(2,6-dimethoxyphenyl)-5-[6-(2-hydroxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(C)c2ncc(F)cn2)nnc1-c1cccc(OCCO)n1
• InChI: InChI=1S/C25H28FN7O6S/c1-15(23-27-13-17(26)14-28-23)16(2)40(35,36)32-25-31-30-24(18-7-5-10-21(29-18)39-12-11-34)33(25)22-19(37-3)8-6-9-20(22)38-4/h5-10,13-16,34H,11-12H2,1-4H3,(H,31,32)
• InChIKey: XBGWPZNUIDGNJI-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 163.47 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	573.61
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-[6-(2-hydroxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide (CID 140771429) is N-[4-(2,6-dimethoxyphenyl)-5-[6-(2-hydroxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide.

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

The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-5-[6-(2-hydroxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(C)c2ncc(F)cn2)nnc1-c1cccc(OCCO)n1.

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

The InChIKey is XBGWPZNUIDGNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O6S/c1-15(23-27-13-17(26)14-28-23)16(2)40(35,36)32-25-31-30-24(18-7-5-10-21(29-18)39-12-11-34)33(25)22-19(37-3)8-6-9-20(22)38-4/h5-10,13-16,34H,11-12H2,1-4H3,(H,31,32).

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

N-[4-(2,6-dimethoxyphenyl)-5-[6-(2-hydroxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 573.61 g/mol, XLogP of 2.58, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,6-dimethoxyphenyl)-5-[6-(2-hydroxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 140771429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).