[(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium

C17H15F5N3O5S2+ — CID 162614474

About [(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium

[(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium (PubChem CID 162614474) has the molecular formula C17H15F5N3O5S2+ and a molecular weight of 500.45 g/mol. Its IUPAC name is [(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium.

Molecular Properties

• Compound Name: [(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium
• PubChem CID: 162614474
• Molecular Formula: C17H15F5N3O5S2+
• Molecular Weight: 500.45 g/mol
• Exact Mass: 500.04
• IUPAC Name: [(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium
• SMILES: Cn1cc(S(N)(=O)=O)c(OC[C@H](C#[S+])C(O)C(F)(F)F)c1C(=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C17H14F5N3O5S2/c1-25-5-12(32(23,28)29)14(30-6-8(7-31)15(26)17(20,21)22)13(25)16(27)24-9-2-3-10(18)11(19)4-9/h2-5,8,15,26H,6H2,1H3,(H2-,23,24,27,28,29)/p+1/t8-,15?/m1/s1
• InChIKey: WPTGWRSWCVFNDN-ARAKYBCZSA-O
• XLogP: 1.63
• TPSA: 123.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium?

The IUPAC name of [(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium (CID 162614474) is [(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium.

What is the SMILES notation for [(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium?

The canonical SMILES for [(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium is Cn1cc(S(N)(=O)=O)c(OC[C@H](C#[S+])C(O)C(F)(F)F)c1C(=O)Nc1ccc(F)c(F)c1.

What is the InChIKey of [(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium?

The InChIKey is WPTGWRSWCVFNDN-ARAKYBCZSA-O. The full InChI is InChI=1S/C17H14F5N3O5S2/c1-25-5-12(32(23,28)29)14(30-6-8(7-31)15(26)17(20,21)22)13(25)16(27)24-9-2-3-10(18)11(19)4-9/h2-5,8,15,26H,6H2,1H3,(H2-,23,24,27,28,29)/p+1/t8-,15?/m1/s1.

What are the key properties of [(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium?

[(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium has a molecular weight of 500.45 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium is sourced from PubChem (CID 162614474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).