3-[2-[8-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

C23H27ClN4O4S — CID 69138598

IUPAC3-[2-[8-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCCCC(CCCCS(=O)(=O)c1ccc(Cl)cc1)c1[nH]ccc1CC(=O)C(=O)c1ncn[nH]1
InChIInChI=1S/C23H27ClN4O4S/c1-2-5-16(6-3-4-13-33(31,32)19-9-7-18(24)8-10-19)21-17(11-12-25-21)14-20(29)22(30)23-26-15-27-28-23/h7-12,15-16,25H,2-6,13-14H2,1H3,(H,26,27,28)
InChIKeyOSMYQAHCZPLRTI-UHFFFAOYSA-N
MW491.01 g/mol
LogP4.31
Rot. Bonds13

About 3-[2-[8-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

3-[2-[8-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69138598) has the molecular formula C23H27ClN4O4S and a molecular weight of 491.01 g/mol. Its IUPAC name is 3-[2-[8-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[2-[8-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69138598
Molecular FormulaC23H27ClN4O4S
Molecular Weight491.01 g/mol
Exact Mass490.14
IUPAC Name3-[2-[8-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCCCC(CCCCS(=O)(=O)c1ccc(Cl)cc1)c1[nH]ccc1CC(=O)C(=O)c1ncn[nH]1
InChIInChI=1S/C23H27ClN4O4S/c1-2-5-16(6-3-4-13-33(31,32)19-9-7-18(24)8-10-19)21-17(11-12-25-21)14-20(29)22(30)23-26-15-27-28-23/h7-12,15-16,25H,2-6,13-14H2,1H3,(H,26,27,28)
InChIKeyOSMYQAHCZPLRTI-UHFFFAOYSA-N
XLogP4.31
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[8-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[2-[8-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69138598) is 3-[2-[8-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[2-[8-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[2-[8-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is CCCC(CCCCS(=O)(=O)c1ccc(Cl)cc1)c1[nH]ccc1CC(=O)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[2-[8-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is OSMYQAHCZPLRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4S/c1-2-5-16(6-3-4-13-33(31,32)19-9-7-18(24)8-10-19)21-17(11-12-25-21)14-20(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-[2-[8-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[2-[8-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 491.01 g/mol, XLogP of 4.31, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[8-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).