5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide

C9H12N2O2S — CID 151419917

IUPAC5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide
SMILESCC1C(C#N)=CC=CC1(C)S(N)(=O)=O
InChIInChI=1S/C9H12N2O2S/c1-7-8(6-10)4-3-5-9(7,2)14(11,12)13/h3-5,7H,1-2H3,(H2,11,12,13)
InChIKeyPAIBJCXSVZRZLJ-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.69
Rot. Bonds1

About 5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide

5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide (PubChem CID 151419917) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound Name5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide
PubChem CID151419917
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide
SMILESCC1C(C#N)=CC=CC1(C)S(N)(=O)=O
InChIInChI=1S/C9H12N2O2S/c1-7-8(6-10)4-3-5-9(7,2)14(11,12)13/h3-5,7H,1-2H3,(H2,11,12,13)
InChIKeyPAIBJCXSVZRZLJ-UHFFFAOYSA-N
XLogP0.69
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of 5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide (CID 151419917) is 5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for 5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for 5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide is CC1C(C#N)=CC=CC1(C)S(N)(=O)=O.
What is the InChIKey of 5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is PAIBJCXSVZRZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-7-8(6-10)4-3-5-9(7,2)14(11,12)13/h3-5,7H,1-2H3,(H2,11,12,13).
What are the key properties of 5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide?
5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 212.27 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 151419917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).