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

C14H11N5O4S — CID 69139082

IUPAC3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cccn1S(=O)(=O)c1ccccc1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H11N5O4S/c20-12(13(21)14-15-17-18-16-14)9-10-5-4-8-19(10)24(22,23)11-6-2-1-3-7-11/h1-8H,9H2,(H,15,16,17,18)
InChIKeyZRRKZABULXULEA-UHFFFAOYSA-N
MW345.34 g/mol
LogP0.23
Rot. Bonds6

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

3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69139082) has the molecular formula C14H11N5O4S and a molecular weight of 345.34 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69139082
Molecular FormulaC14H11N5O4S
Molecular Weight345.34 g/mol
Exact Mass345.05
IUPAC Name3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cccn1S(=O)(=O)c1ccccc1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H11N5O4S/c20-12(13(21)14-15-17-18-16-14)9-10-5-4-8-19(10)24(22,23)11-6-2-1-3-7-11/h1-8H,9H2,(H,15,16,17,18)
InChIKeyZRRKZABULXULEA-UHFFFAOYSA-N
XLogP0.23
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 50.23
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-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138127
3-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138290
3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138432
3-[3-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138785
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
3-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140362
3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141736
3-(1-phenylsulfanylpyrrol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138076
3-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138162

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69139082) is 3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is O=C(Cc1cccn1S(=O)(=O)c1ccccc1)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is ZRRKZABULXULEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4S/c20-12(13(21)14-15-17-18-16-14)9-10-5-4-8-19(10)24(22,23)11-6-2-1-3-7-11/h1-8H,9H2,(H,15,16,17,18).
What are the key properties of 3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 345.34 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69139082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).