4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzenesulfonamide

C14H10N4O2S — CID 801718

IUPAC4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzenesulfonamide
SMILESN#CC(C#N)=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H10N4O2S/c15-9-11(10-16)8-13-2-1-7-18(13)12-3-5-14(6-4-12)21(17,19)20/h1-8H,(H2,17,19,20)
InChIKeyQXNMHXYZRQDLOO-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.56
Rot. Bonds3

About 4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzenesulfonamide

4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzenesulfonamide (PubChem CID 801718) has the molecular formula C14H10N4O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzenesulfonamide
PubChem CID801718
Molecular FormulaC14H10N4O2S
Molecular Weight298.33 g/mol
Exact Mass298.05
IUPAC Name4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzenesulfonamide
SMILESN#CC(C#N)=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H10N4O2S/c15-9-11(10-16)8-13-2-1-7-18(13)12-3-5-14(6-4-12)21(17,19)20/h1-8H,(H2,17,19,20)
InChIKeyQXNMHXYZRQDLOO-UHFFFAOYSA-N
XLogP1.56
TPSA112.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzenesulfonamide (CID 801718) is 4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzenesulfonamide is N#CC(C#N)=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzenesulfonamide?
The InChIKey is QXNMHXYZRQDLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2S/c15-9-11(10-16)8-13-2-1-7-18(13)12-3-5-14(6-4-12)21(17,19)20/h1-8H,(H2,17,19,20).
What are the key properties of 4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzenesulfonamide?
4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzenesulfonamide has a molecular weight of 298.33 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 801718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).