3-[3-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

C23H27FN4O4S — CID 69140732

IUPAC3-[3-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCCCCC(CCCS(=O)(=O)c1ccc(F)cc1)c1cc[nH]c1CC(=O)C(=O)c1ncn[nH]1
InChIInChI=1S/C23H27FN4O4S/c1-2-3-5-16(6-4-13-33(31,32)18-9-7-17(24)8-10-18)19-11-12-25-20(19)14-21(29)22(30)23-26-15-27-28-23/h7-12,15-16,25H,2-6,13-14H2,1H3,(H,26,27,28)
InChIKeyOXLAYEHWNNKHKZ-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.79
Rot. Bonds13

About 3-[3-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

3-[3-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69140732) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-[3-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[3-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69140732
Molecular FormulaC23H27FN4O4S
Molecular Weight474.56 g/mol
Exact Mass474.17
IUPAC Name3-[3-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCCCCC(CCCS(=O)(=O)c1ccc(F)cc1)c1cc[nH]c1CC(=O)C(=O)c1ncn[nH]1
InChIInChI=1S/C23H27FN4O4S/c1-2-3-5-16(6-4-13-33(31,32)18-9-7-17(24)8-10-18)19-11-12-25-20(19)14-21(29)22(30)23-26-15-27-28-23/h7-12,15-16,25H,2-6,13-14H2,1H3,(H,26,27,28)
InChIKeyOXLAYEHWNNKHKZ-UHFFFAOYSA-N
XLogP3.79
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[3-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69140732) is 3-[3-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[3-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[3-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is CCCCC(CCCS(=O)(=O)c1ccc(F)cc1)c1cc[nH]c1CC(=O)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[3-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is OXLAYEHWNNKHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c1-2-3-5-16(6-4-13-33(31,32)18-9-7-17(24)8-10-18)19-11-12-25-20(19)14-21(29)22(30)23-26-15-27-28-23/h7-12,15-16,25H,2-6,13-14H2,1H3,(H,26,27,28).
What are the key properties of 3-[3-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[3-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 474.56 g/mol, XLogP of 3.79, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69140732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).