N-(3,4-dicyanophenyl)-1-ethylimidazole-4-sulfonamide

C13H11N5O2S — CID 107796632

IUPACN-(3,4-dicyanophenyl)-1-ethylimidazole-4-sulfonamide
SMILESCCn1cnc(S(=O)(=O)Nc2ccc(C#N)c(C#N)c2)c1
InChIInChI=1S/C13H11N5O2S/c1-2-18-8-13(16-9-18)21(19,20)17-12-4-3-10(6-14)11(5-12)7-15/h3-5,8-9,17H,2H2,1H3
InChIKeyPBBGCQAZTIREPZ-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.45
Rot. Bonds4

About N-(3,4-dicyanophenyl)-1-ethylimidazole-4-sulfonamide

N-(3,4-dicyanophenyl)-1-ethylimidazole-4-sulfonamide (PubChem CID 107796632) has the molecular formula C13H11N5O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is N-(3,4-dicyanophenyl)-1-ethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3,4-dicyanophenyl)-1-ethylimidazole-4-sulfonamide
PubChem CID107796632
Molecular FormulaC13H11N5O2S
Molecular Weight301.33 g/mol
Exact Mass301.06
IUPAC NameN-(3,4-dicyanophenyl)-1-ethylimidazole-4-sulfonamide
SMILESCCn1cnc(S(=O)(=O)Nc2ccc(C#N)c(C#N)c2)c1
InChIInChI=1S/C13H11N5O2S/c1-2-18-8-13(16-9-18)21(19,20)17-12-4-3-10(6-14)11(5-12)7-15/h3-5,8-9,17H,2H2,1H3
InChIKeyPBBGCQAZTIREPZ-UHFFFAOYSA-N
XLogP1.45
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dicyanophenyl)-1-ethylimidazole-4-sulfonamide?
The IUPAC name of N-(3,4-dicyanophenyl)-1-ethylimidazole-4-sulfonamide (CID 107796632) is N-(3,4-dicyanophenyl)-1-ethylimidazole-4-sulfonamide.
What is the SMILES notation for N-(3,4-dicyanophenyl)-1-ethylimidazole-4-sulfonamide?
The canonical SMILES for N-(3,4-dicyanophenyl)-1-ethylimidazole-4-sulfonamide is CCn1cnc(S(=O)(=O)Nc2ccc(C#N)c(C#N)c2)c1.
What is the InChIKey of N-(3,4-dicyanophenyl)-1-ethylimidazole-4-sulfonamide?
The InChIKey is PBBGCQAZTIREPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S/c1-2-18-8-13(16-9-18)21(19,20)17-12-4-3-10(6-14)11(5-12)7-15/h3-5,8-9,17H,2H2,1H3.
What are the key properties of N-(3,4-dicyanophenyl)-1-ethylimidazole-4-sulfonamide?
N-(3,4-dicyanophenyl)-1-ethylimidazole-4-sulfonamide has a molecular weight of 301.33 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dicyanophenyl)-1-ethylimidazole-4-sulfonamide is sourced from PubChem (CID 107796632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).