(3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide

C24H26FN7O6S — CID 134542739

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

(3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide (PubChem CID 134542739) has the molecular formula C24H26FN7O6S and a molecular weight of 559.58 g/mol. Its IUPAC name is (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide.

Molecular Properties

• Compound Name: (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
• PubChem CID: 134542739
• Molecular Formula: C24H26FN7O6S
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.16
• IUPAC Name: (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H]2C[C@@H](O)CN(c3ncc(F)cn3)C2)nnc1-c1ccc(C)o1
• InChI: InChI=1S/C24H26FN7O6S/c1-14-7-8-20(38-14)22-28-29-24(32(22)21-18(36-2)5-4-6-19(21)37-3)30-39(34,35)17-9-16(33)12-31(13-17)23-26-10-15(25)11-27-23/h4-8,10-11,16-17,33H,9,12-13H2,1-3H3,(H,29,30)/t16-,17+/m1/s1
• InChIKey: CJQXTSQNBDPPQU-SJORKVTESA-N
• XLogP: 2.16
• TPSA: 157.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide (CID 134542739) is (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide.

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

The canonical SMILES for (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H]2C[C@@H](O)CN(c3ncc(F)cn3)C2)nnc1-c1ccc(C)o1.

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

The InChIKey is CJQXTSQNBDPPQU-SJORKVTESA-N. The full InChI is InChI=1S/C24H26FN7O6S/c1-14-7-8-20(38-14)22-28-29-24(32(22)21-18(36-2)5-4-6-19(21)37-3)30-39(34,35)17-9-16(33)12-31(13-17)23-26-10-15(25)11-27-23/h4-8,10-11,16-17,33H,9,12-13H2,1-3H3,(H,29,30)/t16-,17+/m1/s1.

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

(3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide has a molecular weight of 559.58 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide is sourced from PubChem (CID 134542739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).