4-[2-[(5-aminotetrazol-1-yl)iminomethyl]pyrrol-1-yl]benzenesulfonamide

C12H12N8O2S — CID 3935294

IUPAC4-[2-[(5-aminotetrazol-1-yl)iminomethyl]pyrrol-1-yl]benzenesulfonamide
SMILESNc1nnnn1N=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H12N8O2S/c13-12-16-17-18-20(12)15-8-10-2-1-7-19(10)9-3-5-11(6-4-9)23(14,21)22/h1-8H,(H2,13,16,18)(H2,14,21,22)
InChIKeyXEIAPVOXACMLNN-UHFFFAOYSA-N
MW332.35 g/mol
LogP-0.42
Rot. Bonds4

About 4-[2-[(5-aminotetrazol-1-yl)iminomethyl]pyrrol-1-yl]benzenesulfonamide

4-[2-[(5-aminotetrazol-1-yl)iminomethyl]pyrrol-1-yl]benzenesulfonamide (PubChem CID 3935294) has the molecular formula C12H12N8O2S and a molecular weight of 332.35 g/mol. Its IUPAC name is 4-[2-[(5-aminotetrazol-1-yl)iminomethyl]pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(5-aminotetrazol-1-yl)iminomethyl]pyrrol-1-yl]benzenesulfonamide
PubChem CID3935294
Molecular FormulaC12H12N8O2S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Name4-[2-[(5-aminotetrazol-1-yl)iminomethyl]pyrrol-1-yl]benzenesulfonamide
SMILESNc1nnnn1N=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H12N8O2S/c13-12-16-17-18-20(12)15-8-10-2-1-7-19(10)9-3-5-11(6-4-9)23(14,21)22/h1-8H,(H2,13,16,18)(H2,14,21,22)
InChIKeyXEIAPVOXACMLNN-UHFFFAOYSA-N
XLogP-0.42
TPSA147.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-aminotetrazol-1-yl)iminomethyl]pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[(5-aminotetrazol-1-yl)iminomethyl]pyrrol-1-yl]benzenesulfonamide (CID 3935294) is 4-[2-[(5-aminotetrazol-1-yl)iminomethyl]pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(5-aminotetrazol-1-yl)iminomethyl]pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(5-aminotetrazol-1-yl)iminomethyl]pyrrol-1-yl]benzenesulfonamide is Nc1nnnn1N=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2-[(5-aminotetrazol-1-yl)iminomethyl]pyrrol-1-yl]benzenesulfonamide?
The InChIKey is XEIAPVOXACMLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N8O2S/c13-12-16-17-18-20(12)15-8-10-2-1-7-19(10)9-3-5-11(6-4-9)23(14,21)22/h1-8H,(H2,13,16,18)(H2,14,21,22).
What are the key properties of 4-[2-[(5-aminotetrazol-1-yl)iminomethyl]pyrrol-1-yl]benzenesulfonamide?
4-[2-[(5-aminotetrazol-1-yl)iminomethyl]pyrrol-1-yl]benzenesulfonamide has a molecular weight of 332.35 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-aminotetrazol-1-yl)iminomethyl]pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 3935294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).