3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

C16H14FN5O4S — CID 69138331

IUPAC3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESCCc1cn(S(=O)(=O)c2ccc(F)cc2)cc1C(O)=CC(=O)c1nn[nH]n1
InChIInChI=1S/C16H14FN5O4S/c1-2-10-8-22(27(25,26)12-5-3-11(17)4-6-12)9-13(10)14(23)7-15(24)16-18-20-21-19-16/h3-9,23H,2H2,1H3,(H,18,19,20,21)
InChIKeyREJYVMUETRPLKV-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.72
Rot. Bonds6

About 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69138331) has the molecular formula C16H14FN5O4S and a molecular weight of 391.38 g/mol. Its IUPAC name is 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69138331
Molecular FormulaC16H14FN5O4S
Molecular Weight391.38 g/mol
Exact Mass391.08
IUPAC Name3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESCCc1cn(S(=O)(=O)c2ccc(F)cc2)cc1C(O)=CC(=O)c1nn[nH]n1
InChIInChI=1S/C16H14FN5O4S/c1-2-10-8-22(27(25,26)12-5-3-11(17)4-6-12)9-13(10)14(23)7-15(24)16-18-20-21-19-16/h3-9,23H,2H2,1H3,(H,18,19,20,21)
InChIKeyREJYVMUETRPLKV-UHFFFAOYSA-N
XLogP1.72
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69138331) is 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is CCc1cn(S(=O)(=O)c2ccc(F)cc2)cc1C(O)=CC(=O)c1nn[nH]n1.
What is the InChIKey of 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is REJYVMUETRPLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O4S/c1-2-10-8-22(27(25,26)12-5-3-11(17)4-6-12)9-13(10)14(23)7-15(24)16-18-20-21-19-16/h3-9,23H,2H2,1H3,(H,18,19,20,21).
What are the key properties of 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 391.38 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).