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

C14H10FN5O4S — CID 69138432

IUPAC3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1ccn(S(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H10FN5O4S/c15-10-1-3-11(4-2-10)25(23,24)20-6-5-9(8-20)7-12(21)13(22)14-16-18-19-17-14/h1-6,8H,7H2,(H,16,17,18,19)
InChIKeyNXNJNKUGBRNMNS-UHFFFAOYSA-N
MW363.33 g/mol
LogP0.37
Rot. Bonds6

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

3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69138432) has the molecular formula C14H10FN5O4S and a molecular weight of 363.33 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69138432
Molecular FormulaC14H10FN5O4S
Molecular Weight363.33 g/mol
Exact Mass363.04
IUPAC Name3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1ccn(S(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H10FN5O4S/c15-10-1-3-11(4-2-10)25(23,24)20-6-5-9(8-20)7-12(21)13(22)14-16-18-19-17-14/h1-6,8H,7H2,(H,16,17,18,19)
InChIKeyNXNJNKUGBRNMNS-UHFFFAOYSA-N
XLogP0.37
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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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)methyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138127
3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138302
3-[5-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138978
1-[1-(4-fluorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139211
3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139234
1-[4-benzoyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139388
3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139472
1-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139687
3-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139690
1-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139741
3-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140129

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69138432) is 3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is O=C(Cc1ccn(S(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is NXNJNKUGBRNMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN5O4S/c15-10-1-3-11(4-2-10)25(23,24)20-6-5-9(8-20)7-12(21)13(22)14-16-18-19-17-14/h1-6,8H,7H2,(H,16,17,18,19).
What are the key properties of 3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 363.33 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).