N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-4-(methylamino)butan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide

C24H35FN4O5S — CID 146352754

About N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-4-(methylamino)butan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide

N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-4-(methylamino)butan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide (PubChem CID 146352754) has the molecular formula C24H35FN4O5S and a molecular weight of 510.63 g/mol. Its IUPAC name is N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-4-(methylamino)butan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-4-(methylamino)butan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide
• PubChem CID: 146352754
• Molecular Formula: C24H35FN4O5S
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.23
• IUPAC Name: N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-4-(methylamino)butan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide
• SMILES: CNCCC(C)(NS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
• InChI: InChI=1S/C24H35FN4O5S/c1-24(11-12-26-2,19-8-9-20(25)21(16-19)34-17-18-6-7-18)28-35(32,33)15-5-3-4-13-29-14-10-22(30)27-23(29)31/h8-10,14,16,18,26,28H,3-7,11-13,15,17H2,1-2H3,(H,27,30,31)
• InChIKey: JESDAZAEPUTWQZ-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 122.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
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-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-4-(methylamino)butan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide?

The IUPAC name of N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-4-(methylamino)butan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide (CID 146352754) is N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-4-(methylamino)butan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide.

What is the SMILES notation for N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-4-(methylamino)butan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide?

The canonical SMILES for N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-4-(methylamino)butan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide is CNCCC(C)(NS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1.

What is the InChIKey of N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-4-(methylamino)butan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide?

The InChIKey is JESDAZAEPUTWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN4O5S/c1-24(11-12-26-2,19-8-9-20(25)21(16-19)34-17-18-6-7-18)28-35(32,33)15-5-3-4-13-29-14-10-22(30)27-23(29)31/h8-10,14,16,18,26,28H,3-7,11-13,15,17H2,1-2H3,(H,27,30,31).

What are the key properties of N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-4-(methylamino)butan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide?

N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-4-(methylamino)butan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide has a molecular weight of 510.63 g/mol, XLogP of 2.08, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-4-(methylamino)butan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide is sourced from PubChem (CID 146352754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).