(1S,2S)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

C23H32FN7O6S — CID 134522327

About (1S,2S)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

(1S,2S)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 134522327) has the molecular formula C23H32FN7O6S and a molecular weight of 553.62 g/mol. Its IUPAC name is (1S,2S)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2S)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
• PubChem CID: 134522327
• Molecular Formula: C23H32FN7O6S
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.21
• IUPAC Name: (1S,2S)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
• SMILES: COCC(COC)n1c(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2ncc(F)cn2)nnc1-c1cccc(OC)n1
• InChI: InChI=1S/C23H32FN7O6S/c1-14(2)37-20(21-25-10-16(24)11-26-21)15(3)38(32,33)30-23-29-28-22(18-8-7-9-19(27-18)36-6)31(23)17(12-34-4)13-35-5/h7-11,14-15,17,20H,12-13H2,1-6H3,(H,29,30)/t15-,20+/m0/s1
• InChIKey: CMLJMEBBIFFCFZ-MGPUTAFESA-N
• XLogP: 2.41
• TPSA: 152.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The IUPAC name of (1S,2S)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (CID 134522327) is (1S,2S)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

What is the SMILES notation for (1S,2S)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The canonical SMILES for (1S,2S)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is COCC(COC)n1c(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2ncc(F)cn2)nnc1-c1cccc(OC)n1.

What is the InChIKey of (1S,2S)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The InChIKey is CMLJMEBBIFFCFZ-MGPUTAFESA-N. The full InChI is InChI=1S/C23H32FN7O6S/c1-14(2)37-20(21-25-10-16(24)11-26-21)15(3)38(32,33)30-23-29-28-22(18-8-7-9-19(27-18)36-6)31(23)17(12-34-4)13-35-5/h7-11,14-15,17,20H,12-13H2,1-6H3,(H,29,30)/t15-,20+/m0/s1.

What are the key properties of (1S,2S)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

(1S,2S)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 553.62 g/mol, XLogP of 2.41, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 134522327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).