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

C25H29N7O7S — CID 134542922

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

(3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxy-1-(5-methoxypyrimidin-2-yl)piperidine-3-sulfonamide (PubChem CID 134542922) has the molecular formula C25H29N7O7S and a molecular weight of 571.62 g/mol. Its IUPAC name is (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxy-1-(5-methoxypyrimidin-2-yl)piperidine-3-sulfonamide.

Molecular Properties

• Compound Name: (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxy-1-(5-methoxypyrimidin-2-yl)piperidine-3-sulfonamide
• PubChem CID: 134542922
• Molecular Formula: C25H29N7O7S
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.18
• IUPAC Name: (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxy-1-(5-methoxypyrimidin-2-yl)piperidine-3-sulfonamide
• SMILES: COc1cnc(N2C[C@@H](O)C[C@@H](S(=O)(=O)Nc3nnc(-c4ccc(C)o4)n3-c3c(OC)cccc3OC)C2)nc1
• InChI: InChI=1S/C25H29N7O7S/c1-15-8-9-21(39-15)23-28-29-25(32(23)22-19(37-3)6-5-7-20(22)38-4)30-40(34,35)18-10-16(33)13-31(14-18)24-26-11-17(36-2)12-27-24/h5-9,11-12,16,18,33H,10,13-14H2,1-4H3,(H,29,30)/t16-,18+/m0/s1
• InChIKey: LWQBNTYOQRFONR-FUHWJXTLSA-N
• XLogP: 2.03
• TPSA: 166.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxy-1-(5-methoxypyrimidin-2-yl)piperidine-3-sulfonamide (CID 134542922) is (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxy-1-(5-methoxypyrimidin-2-yl)piperidine-3-sulfonamide.

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

The canonical SMILES for (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxy-1-(5-methoxypyrimidin-2-yl)piperidine-3-sulfonamide is COc1cnc(N2C[C@@H](O)C[C@@H](S(=O)(=O)Nc3nnc(-c4ccc(C)o4)n3-c3c(OC)cccc3OC)C2)nc1.

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

The InChIKey is LWQBNTYOQRFONR-FUHWJXTLSA-N. The full InChI is InChI=1S/C25H29N7O7S/c1-15-8-9-21(39-15)23-28-29-25(32(23)22-19(37-3)6-5-7-20(22)38-4)30-40(34,35)18-10-16(33)13-31(14-18)24-26-11-17(36-2)12-27-24/h5-9,11-12,16,18,33H,10,13-14H2,1-4H3,(H,29,30)/t16-,18+/m0/s1.

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

(3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxy-1-(5-methoxypyrimidin-2-yl)piperidine-3-sulfonamide has a molecular weight of 571.62 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxy-1-(5-methoxypyrimidin-2-yl)piperidine-3-sulfonamide is sourced from PubChem (CID 134542922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).