N-[(3-cyanophenyl)methyl]-1-ethylimidazole-4-sulfonamide

C13H14N4O2S — CID 79372852

IUPACN-[(3-cyanophenyl)methyl]-1-ethylimidazole-4-sulfonamide
SMILESCCn1cnc(S(=O)(=O)NCc2cccc(C#N)c2)c1
InChIInChI=1S/C13H14N4O2S/c1-2-17-9-13(15-10-17)20(18,19)16-8-12-5-3-4-11(6-12)7-14/h3-6,9-10,16H,2,8H2,1H3
InChIKeyDOOCKCSTECVFEE-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.25
Rot. Bonds5

About N-[(3-cyanophenyl)methyl]-1-ethylimidazole-4-sulfonamide

N-[(3-cyanophenyl)methyl]-1-ethylimidazole-4-sulfonamide (PubChem CID 79372852) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-1-ethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-1-ethylimidazole-4-sulfonamide
PubChem CID79372852
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC NameN-[(3-cyanophenyl)methyl]-1-ethylimidazole-4-sulfonamide
SMILESCCn1cnc(S(=O)(=O)NCc2cccc(C#N)c2)c1
InChIInChI=1S/C13H14N4O2S/c1-2-17-9-13(15-10-17)20(18,19)16-8-12-5-3-4-11(6-12)7-14/h3-6,9-10,16H,2,8H2,1H3
InChIKeyDOOCKCSTECVFEE-UHFFFAOYSA-N
XLogP1.25
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-1-ethylimidazole-4-sulfonamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-1-ethylimidazole-4-sulfonamide (CID 79372852) is N-[(3-cyanophenyl)methyl]-1-ethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-1-ethylimidazole-4-sulfonamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-1-ethylimidazole-4-sulfonamide is CCn1cnc(S(=O)(=O)NCc2cccc(C#N)c2)c1.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-1-ethylimidazole-4-sulfonamide?
The InChIKey is DOOCKCSTECVFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-2-17-9-13(15-10-17)20(18,19)16-8-12-5-3-4-11(6-12)7-14/h3-6,9-10,16H,2,8H2,1H3.
What are the key properties of N-[(3-cyanophenyl)methyl]-1-ethylimidazole-4-sulfonamide?
N-[(3-cyanophenyl)methyl]-1-ethylimidazole-4-sulfonamide has a molecular weight of 290.35 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-1-ethylimidazole-4-sulfonamide is sourced from PubChem (CID 79372852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).