benzenesulfonic acid;N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide

C23H31F2N3O8S — CID 87503060

About benzenesulfonic acid;N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide

benzenesulfonic acid;N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide (PubChem CID 87503060) has the molecular formula C23H31F2N3O8S and a molecular weight of 547.58 g/mol. Its IUPAC name is benzenesulfonic acid;N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide.

Molecular Properties

• Compound Name: benzenesulfonic acid;N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
• PubChem CID: 87503060
• Molecular Formula: C23H31F2N3O8S
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.18
• IUPAC Name: benzenesulfonic acid;N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
• SMILES: CCCC(CCC)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1.O=S(=O)(O)c1ccccc1
• InChI: InChI=1S/C17H25F2N3O5.C6H6O3S/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15;7-10(8,9)6-4-2-1-3-5-6/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26);1-5H,(H,7,8,9)/t11-,13-,15-;/m1./s1
• InChIKey: NKEZLXNFCJDDKB-KQWAZWFTSA-N
• XLogP: 2.22
• TPSA: 168.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide?

The IUPAC name of benzenesulfonic acid;N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide (CID 87503060) is benzenesulfonic acid;N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide.

What is the SMILES notation for benzenesulfonic acid;N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide?

The canonical SMILES for benzenesulfonic acid;N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide is CCCC(CCC)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1.O=S(=O)(O)c1ccccc1.

What is the InChIKey of benzenesulfonic acid;N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide?

The InChIKey is NKEZLXNFCJDDKB-KQWAZWFTSA-N. The full InChI is InChI=1S/C17H25F2N3O5.C6H6O3S/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15;7-10(8,9)6-4-2-1-3-5-6/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26);1-5H,(H,7,8,9)/t11-,13-,15-;/m1./s1.

What are the key properties of benzenesulfonic acid;N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide?

benzenesulfonic acid;N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide has a molecular weight of 547.58 g/mol, XLogP of 2.22, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonic acid;N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide is sourced from PubChem (CID 87503060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).