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

C14H10FN5O4S — CID 69138785

IUPAC3-[3-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1[nH]ccc1S(=O)(=O)c1ccc(F)cc1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H10FN5O4S/c15-8-1-3-9(4-2-8)25(23,24)12-5-6-16-10(12)7-11(21)13(22)14-17-19-20-18-14/h1-6,16H,7H2,(H,17,18,19,20)
InChIKeyACGYTAFFQNMBET-UHFFFAOYSA-N
MW363.33 g/mol
LogP0.49
Rot. Bonds6

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

3-[3-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69138785) has the molecular formula C14H10FN5O4S and a molecular weight of 363.33 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69138785
Molecular FormulaC14H10FN5O4S
Molecular Weight363.33 g/mol
Exact Mass363.04
IUPAC Name3-[3-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1[nH]ccc1S(=O)(=O)c1ccc(F)cc1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H10FN5O4S/c15-8-1-3-9(4-2-8)25(23,24)12-5-6-16-10(12)7-11(21)13(22)14-17-19-20-18-14/h1-6,16H,7H2,(H,17,18,19,20)
InChIKeyACGYTAFFQNMBET-UHFFFAOYSA-N
XLogP0.49
TPSA138.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69137975
3-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138290
3-[3-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138894
3-[5-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138978
3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139023
3-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139441
3-[5-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139669
3-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139690
3-[3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139748
3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140346
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
3-[2-[8-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140803

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[3-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69138785) is 3-[3-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[3-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[3-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is O=C(Cc1[nH]ccc1S(=O)(=O)c1ccc(F)cc1)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-[3-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is ACGYTAFFQNMBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN5O4S/c15-8-1-3-9(4-2-8)25(23,24)12-5-6-16-10(12)7-11(21)13(22)14-17-19-20-18-14/h1-6,16H,7H2,(H,17,18,19,20).
What are the key properties of 3-[3-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[3-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 363.33 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).