N-[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide

C24H30FN7O6S — CID 140875634

About N-[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide

N-[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide (PubChem CID 140875634) has the molecular formula C24H30FN7O6S and a molecular weight of 563.61 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
• PubChem CID: 140875634
• Molecular Formula: C24H30FN7O6S
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.20
• IUPAC Name: N-[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)C2CC(OC)CN(c3ncc(F)cn3)C2)nnc1[C@H]1CCCO1
• InChI: InChI=1S/C24H30FN7O6S/c1-35-16-10-17(14-31(13-16)23-26-11-15(25)12-27-23)39(33,34)30-24-29-28-22(20-8-5-9-38-20)32(24)21-18(36-2)6-4-7-19(21)37-3/h4,6-7,11-12,16-17,20H,5,8-10,13-14H2,1-3H3,(H,29,30)/t16?,17?,20-/m1/s1
• InChIKey: AXWLFAXEIUHAJE-LBXVMSDZSA-N
• XLogP: 2.10
• TPSA: 142.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide (CID 140875634) is N-[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide.

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

The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C2CC(OC)CN(c3ncc(F)cn3)C2)nnc1[C@H]1CCCO1.

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

The InChIKey is AXWLFAXEIUHAJE-LBXVMSDZSA-N. The full InChI is InChI=1S/C24H30FN7O6S/c1-35-16-10-17(14-31(13-16)23-26-11-15(25)12-27-23)39(33,34)30-24-29-28-22(20-8-5-9-38-20)32(24)21-18(36-2)6-4-7-19(21)37-3/h4,6-7,11-12,16-17,20H,5,8-10,13-14H2,1-3H3,(H,29,30)/t16?,17?,20-/m1/s1.

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

N-[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide has a molecular weight of 563.61 g/mol, XLogP of 2.10, 9 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-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide is sourced from PubChem (CID 140875634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).