(1S,2S)-N-[5-(4-methoxybutyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

C23H38N6O5S — CID 135299896

About (1S,2S)-N-[5-(4-methoxybutyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

(1S,2S)-N-[5-(4-methoxybutyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 135299896) has the molecular formula C23H38N6O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is (1S,2S)-N-[5-(4-methoxybutyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2S)-N-[5-(4-methoxybutyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
• PubChem CID: 135299896
• Molecular Formula: C23H38N6O5S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.26
• IUPAC Name: (1S,2S)-N-[5-(4-methoxybutyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
• SMILES: COCCCCc1nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2cnc(C)cn2)n1C1CCOCC1
• InChI: InChI=1S/C23H38N6O5S/c1-16(2)34-22(20-15-24-17(3)14-25-20)18(4)35(30,31)28-23-27-26-21(8-6-7-11-32-5)29(23)19-9-12-33-13-10-19/h14-16,18-19,22H,6-13H2,1-5H3,(H,27,28)/t18-,22+/m0/s1
• InChIKey: WQHDCKLTHZCIPI-PGRDOPGGSA-N
• XLogP: 2.99
• TPSA: 130.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-[5-(4-methoxybutyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The IUPAC name of (1S,2S)-N-[5-(4-methoxybutyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (CID 135299896) is (1S,2S)-N-[5-(4-methoxybutyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

What is the SMILES notation for (1S,2S)-N-[5-(4-methoxybutyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The canonical SMILES for (1S,2S)-N-[5-(4-methoxybutyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is COCCCCc1nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2cnc(C)cn2)n1C1CCOCC1.

What is the InChIKey of (1S,2S)-N-[5-(4-methoxybutyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The InChIKey is WQHDCKLTHZCIPI-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H38N6O5S/c1-16(2)34-22(20-15-24-17(3)14-25-20)18(4)35(30,31)28-23-27-26-21(8-6-7-11-32-5)29(23)19-9-12-33-13-10-19/h14-16,18-19,22H,6-13H2,1-5H3,(H,27,28)/t18-,22+/m0/s1.

What are the key properties of (1S,2S)-N-[5-(4-methoxybutyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

(1S,2S)-N-[5-(4-methoxybutyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 510.66 g/mol, XLogP of 2.99, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-N-[5-(4-methoxybutyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 135299896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).