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

C23H25FN6O6S — CID 134542882

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

(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)-3-hydroxybutane-2-sulfonamide (PubChem CID 134542882) has the molecular formula C23H25FN6O6S and a molecular weight of 532.55 g/mol. Its IUPAC name is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)-3-hydroxybutane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)-3-hydroxybutane-2-sulfonamide
• PubChem CID: 134542882
• Molecular Formula: C23H25FN6O6S
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.15
• IUPAC Name: (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)-3-hydroxybutane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@](C)(O)c2ncc(F)cn2)nnc1-c1ccc(C)o1
• InChI: InChI=1S/C23H25FN6O6S/c1-13-9-10-18(36-13)20-27-28-22(30(20)19-16(34-4)7-6-8-17(19)35-5)29-37(32,33)14(2)23(3,31)21-25-11-15(24)12-26-21/h6-12,14,31H,1-5H3,(H,28,29)/t14-,23-/m0/s1
• InChIKey: OFEYNWJELZJTGI-PSLXWICFSA-N
• XLogP: 2.82
• TPSA: 154.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)-3-hydroxybutane-2-sulfonamide (CID 134542882) is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)-3-hydroxybutane-2-sulfonamide.

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

The canonical SMILES for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)-3-hydroxybutane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@](C)(O)c2ncc(F)cn2)nnc1-c1ccc(C)o1.

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

The InChIKey is OFEYNWJELZJTGI-PSLXWICFSA-N. The full InChI is InChI=1S/C23H25FN6O6S/c1-13-9-10-18(36-13)20-27-28-22(30(20)19-16(34-4)7-6-8-17(19)35-5)29-37(32,33)14(2)23(3,31)21-25-11-15(24)12-26-21/h6-12,14,31H,1-5H3,(H,28,29)/t14-,23-/m0/s1.

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

(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)-3-hydroxybutane-2-sulfonamide has a molecular weight of 532.55 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)-3-hydroxybutane-2-sulfonamide is sourced from PubChem (CID 134542882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).