N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide

C22H29F2N3O6S — CID 53234060

About N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide

N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (PubChem CID 53234060) has the molecular formula C22H29F2N3O6S and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
• PubChem CID: 53234060
• Molecular Formula: C22H29F2N3O6S
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.17
• IUPAC Name: N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
• SMILES: CC(C)C(NS(=O)(=O)CCCOCn1cc(F)c(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
• InChI: InChI=1S/C22H29F2N3O6S/c1-14(2)20(16-6-7-17(23)19(10-16)33-12-15-4-5-15)26-34(30,31)9-3-8-32-13-27-11-18(24)21(28)25-22(27)29/h6-7,10-11,14-15,20,26H,3-5,8-9,12-13H2,1-2H3,(H,25,28,29)
• InChIKey: UZLHTDGXUWEYMH-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?

The IUPAC name of N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (CID 53234060) is N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.

What is the SMILES notation for N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?

The canonical SMILES for N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is CC(C)C(NS(=O)(=O)CCCOCn1cc(F)c(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1.

What is the InChIKey of N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?

The InChIKey is UZLHTDGXUWEYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O6S/c1-14(2)20(16-6-7-17(23)19(10-16)33-12-15-4-5-15)26-34(30,31)9-3-8-32-13-27-11-18(24)21(28)25-22(27)29/h6-7,10-11,14-15,20,26H,3-5,8-9,12-13H2,1-2H3,(H,25,28,29).

What are the key properties of N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?

N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide has a molecular weight of 501.55 g/mol, XLogP of 2.28, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is sourced from PubChem (CID 53234060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).