tert-butyl-[[1-[3-chloro-2-fluoro-6-methyl-5-(2-methylphenyl)phenyl]-3-ethoxy-3-oxopropyl]amino]-oxidosulfanium

C23H29ClFNO3S — CID 175326897

About tert-butyl-[[1-[3-chloro-2-fluoro-6-methyl-5-(2-methylphenyl)phenyl]-3-ethoxy-3-oxopropyl]amino]-oxidosulfanium

tert-butyl-[[1-[3-chloro-2-fluoro-6-methyl-5-(2-methylphenyl)phenyl]-3-ethoxy-3-oxopropyl]amino]-oxidosulfanium (PubChem CID 175326897) has the molecular formula C23H29ClFNO3S and a molecular weight of 454.01 g/mol. Its IUPAC name is tert-butyl-[[1-[3-chloro-2-fluoro-6-methyl-5-(2-methylphenyl)phenyl]-3-ethoxy-3-oxopropyl]amino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[[1-[3-chloro-2-fluoro-6-methyl-5-(2-methylphenyl)phenyl]-3-ethoxy-3-oxopropyl]amino]-oxidosulfanium
• PubChem CID: 175326897
• Molecular Formula: C23H29ClFNO3S
• Molecular Weight: 454.01 g/mol
• Exact Mass: 453.15
• IUPAC Name: tert-butyl-[[1-[3-chloro-2-fluoro-6-methyl-5-(2-methylphenyl)phenyl]-3-ethoxy-3-oxopropyl]amino]-oxidosulfanium
• SMILES: CCOC(=O)CC(N[S+]([O-])C(C)(C)C)c1c(C)c(-c2ccccc2C)cc(Cl)c1F
• InChI: InChI=1S/C23H29ClFNO3S/c1-7-29-20(27)13-19(26-30(28)23(4,5)6)21-15(3)17(12-18(24)22(21)25)16-11-9-8-10-14(16)2/h8-12,19,26H,7,13H2,1-6H3
• InChIKey: HXHPHYPTZSLZOZ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 61.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.01
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-[3-chloro-2-fluoro-6-methyl-5-(2-methylphenyl)phenyl]-3-ethoxy-3-oxopropyl]amino]-oxidosulfanium?

The IUPAC name of tert-butyl-[[1-[3-chloro-2-fluoro-6-methyl-5-(2-methylphenyl)phenyl]-3-ethoxy-3-oxopropyl]amino]-oxidosulfanium (CID 175326897) is tert-butyl-[[1-[3-chloro-2-fluoro-6-methyl-5-(2-methylphenyl)phenyl]-3-ethoxy-3-oxopropyl]amino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[[1-[3-chloro-2-fluoro-6-methyl-5-(2-methylphenyl)phenyl]-3-ethoxy-3-oxopropyl]amino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[[1-[3-chloro-2-fluoro-6-methyl-5-(2-methylphenyl)phenyl]-3-ethoxy-3-oxopropyl]amino]-oxidosulfanium is CCOC(=O)CC(N[S+]([O-])C(C)(C)C)c1c(C)c(-c2ccccc2C)cc(Cl)c1F.

What is the InChIKey of tert-butyl-[[1-[3-chloro-2-fluoro-6-methyl-5-(2-methylphenyl)phenyl]-3-ethoxy-3-oxopropyl]amino]-oxidosulfanium?

The InChIKey is HXHPHYPTZSLZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFNO3S/c1-7-29-20(27)13-19(26-30(28)23(4,5)6)21-15(3)17(12-18(24)22(21)25)16-11-9-8-10-14(16)2/h8-12,19,26H,7,13H2,1-6H3.

What are the key properties of tert-butyl-[[1-[3-chloro-2-fluoro-6-methyl-5-(2-methylphenyl)phenyl]-3-ethoxy-3-oxopropyl]amino]-oxidosulfanium?

tert-butyl-[[1-[3-chloro-2-fluoro-6-methyl-5-(2-methylphenyl)phenyl]-3-ethoxy-3-oxopropyl]amino]-oxidosulfanium has a molecular weight of 454.01 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[1-[3-chloro-2-fluoro-6-methyl-5-(2-methylphenyl)phenyl]-3-ethoxy-3-oxopropyl]amino]-oxidosulfanium is sourced from PubChem (CID 175326897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).