5-cyano-N-(2-cyanoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide

C12H15N3O2S — CID 150280859

IUPAC5-cyano-N-(2-cyanoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide
SMILESCC1C(C#N)=CC=CC1(C)S(=O)(=O)NCCC#N
InChIInChI=1S/C12H15N3O2S/c1-10-11(9-14)5-3-6-12(10,2)18(16,17)15-8-4-7-13/h3,5-6,10,15H,4,8H2,1-2H3
InChIKeyGFNRHTZDLKOERZ-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.23
Rot. Bonds4

About 5-cyano-N-(2-cyanoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide

5-cyano-N-(2-cyanoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide (PubChem CID 150280859) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 5-cyano-N-(2-cyanoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound Name5-cyano-N-(2-cyanoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide
PubChem CID150280859
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name5-cyano-N-(2-cyanoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide
SMILESCC1C(C#N)=CC=CC1(C)S(=O)(=O)NCCC#N
InChIInChI=1S/C12H15N3O2S/c1-10-11(9-14)5-3-6-12(10,2)18(16,17)15-8-4-7-13/h3,5-6,10,15H,4,8H2,1-2H3
InChIKeyGFNRHTZDLKOERZ-UHFFFAOYSA-N
XLogP1.23
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-(2-cyanoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of 5-cyano-N-(2-cyanoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide (CID 150280859) is 5-cyano-N-(2-cyanoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for 5-cyano-N-(2-cyanoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for 5-cyano-N-(2-cyanoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide is CC1C(C#N)=CC=CC1(C)S(=O)(=O)NCCC#N.
What is the InChIKey of 5-cyano-N-(2-cyanoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is GFNRHTZDLKOERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-10-11(9-14)5-3-6-12(10,2)18(16,17)15-8-4-7-13/h3,5-6,10,15H,4,8H2,1-2H3.
What are the key properties of 5-cyano-N-(2-cyanoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide?
5-cyano-N-(2-cyanoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 265.34 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-(2-cyanoethyl)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 150280859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).