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

C14H11N5O4S — CID 69138162

IUPAC3-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cc(S(=O)(=O)c2ccccc2)c[nH]1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H11N5O4S/c20-12(13(21)14-16-18-19-17-14)7-9-6-11(8-15-9)24(22,23)10-4-2-1-3-5-10/h1-6,8,15H,7H2,(H,16,17,18,19)
InChIKeyLMNWBGXRCLINIG-UHFFFAOYSA-N
MW345.34 g/mol
LogP0.36
Rot. Bonds6

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

3-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69138162) has the molecular formula C14H11N5O4S and a molecular weight of 345.34 g/mol. Its IUPAC name is 3-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69138162
Molecular FormulaC14H11N5O4S
Molecular Weight345.34 g/mol
Exact Mass345.05
IUPAC Name3-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cc(S(=O)(=O)c2ccccc2)c[nH]1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H11N5O4S/c20-12(13(21)14-16-18-19-17-14)7-9-6-11(8-15-9)24(22,23)10-4-2-1-3-5-10/h1-6,8,15H,7H2,(H,16,17,18,19)
InChIKeyLMNWBGXRCLINIG-UHFFFAOYSA-N
XLogP0.36
TPSA138.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 50.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69138162) is 3-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is O=C(Cc1cc(S(=O)(=O)c2ccccc2)c[nH]1)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is LMNWBGXRCLINIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4S/c20-12(13(21)14-16-18-19-17-14)7-9-6-11(8-15-9)24(22,23)10-4-2-1-3-5-10/h1-6,8,15H,7H2,(H,16,17,18,19).
What are the key properties of 3-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 345.34 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).