3-ethyl-5-(4-fluorophenyl)-5-oxo-4-(1-phenyltetrazol-5-yl)sulfonylpentanal

C20H19FN4O4S — CID 135006527

IUPAC3-ethyl-5-(4-fluorophenyl)-5-oxo-4-(1-phenyltetrazol-5-yl)sulfonylpentanal
SMILESCCC(CC=O)C(C(=O)c1ccc(F)cc1)S(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C20H19FN4O4S/c1-2-14(12-13-26)19(18(27)15-8-10-16(21)11-9-15)30(28,29)20-22-23-24-25(20)17-6-4-3-5-7-17/h3-11,13-14,19H,2,12H2,1H3
InChIKeyNVEDJDAUOXUWDL-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.44
Rot. Bonds9

About 3-ethyl-5-(4-fluorophenyl)-5-oxo-4-(1-phenyltetrazol-5-yl)sulfonylpentanal

3-ethyl-5-(4-fluorophenyl)-5-oxo-4-(1-phenyltetrazol-5-yl)sulfonylpentanal (PubChem CID 135006527) has the molecular formula C20H19FN4O4S and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-ethyl-5-(4-fluorophenyl)-5-oxo-4-(1-phenyltetrazol-5-yl)sulfonylpentanal.

Molecular Properties

Compound Name3-ethyl-5-(4-fluorophenyl)-5-oxo-4-(1-phenyltetrazol-5-yl)sulfonylpentanal
PubChem CID135006527
Molecular FormulaC20H19FN4O4S
Molecular Weight430.46 g/mol
Exact Mass430.11
IUPAC Name3-ethyl-5-(4-fluorophenyl)-5-oxo-4-(1-phenyltetrazol-5-yl)sulfonylpentanal
SMILESCCC(CC=O)C(C(=O)c1ccc(F)cc1)S(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C20H19FN4O4S/c1-2-14(12-13-26)19(18(27)15-8-10-16(21)11-9-15)30(28,29)20-22-23-24-25(20)17-6-4-3-5-7-17/h3-11,13-14,19H,2,12H2,1H3
InChIKeyNVEDJDAUOXUWDL-UHFFFAOYSA-N
XLogP2.44
TPSA111.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(4-fluorophenyl)-5-oxo-4-(1-phenyltetrazol-5-yl)sulfonylpentanal?
The IUPAC name of 3-ethyl-5-(4-fluorophenyl)-5-oxo-4-(1-phenyltetrazol-5-yl)sulfonylpentanal (CID 135006527) is 3-ethyl-5-(4-fluorophenyl)-5-oxo-4-(1-phenyltetrazol-5-yl)sulfonylpentanal.
What is the SMILES notation for 3-ethyl-5-(4-fluorophenyl)-5-oxo-4-(1-phenyltetrazol-5-yl)sulfonylpentanal?
The canonical SMILES for 3-ethyl-5-(4-fluorophenyl)-5-oxo-4-(1-phenyltetrazol-5-yl)sulfonylpentanal is CCC(CC=O)C(C(=O)c1ccc(F)cc1)S(=O)(=O)c1nnnn1-c1ccccc1.
What is the InChIKey of 3-ethyl-5-(4-fluorophenyl)-5-oxo-4-(1-phenyltetrazol-5-yl)sulfonylpentanal?
The InChIKey is NVEDJDAUOXUWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4S/c1-2-14(12-13-26)19(18(27)15-8-10-16(21)11-9-15)30(28,29)20-22-23-24-25(20)17-6-4-3-5-7-17/h3-11,13-14,19H,2,12H2,1H3.
What are the key properties of 3-ethyl-5-(4-fluorophenyl)-5-oxo-4-(1-phenyltetrazol-5-yl)sulfonylpentanal?
3-ethyl-5-(4-fluorophenyl)-5-oxo-4-(1-phenyltetrazol-5-yl)sulfonylpentanal has a molecular weight of 430.46 g/mol, XLogP of 2.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(4-fluorophenyl)-5-oxo-4-(1-phenyltetrazol-5-yl)sulfonylpentanal is sourced from PubChem (CID 135006527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).