N-ethyl-5,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide

C11H17NO2S — CID 91486675

IUPACN-ethyl-5,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide
SMILESCCNS(=O)(=O)C1=CC=CC(C)(C)C=C1
InChIInChI=1S/C11H17NO2S/c1-4-12-15(13,14)10-6-5-8-11(2,3)9-7-10/h5-9,12H,4H2,1-3H3
InChIKeyWFHCJIMJNBAGPV-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.96
Rot. Bonds3

About N-ethyl-5,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide

N-ethyl-5,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide (PubChem CID 91486675) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is N-ethyl-5,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide.

Molecular Properties

Compound NameN-ethyl-5,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide
PubChem CID91486675
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC NameN-ethyl-5,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide
SMILESCCNS(=O)(=O)C1=CC=CC(C)(C)C=C1
InChIInChI=1S/C11H17NO2S/c1-4-12-15(13,14)10-6-5-8-11(2,3)9-7-10/h5-9,12H,4H2,1-3H3
InChIKeyWFHCJIMJNBAGPV-UHFFFAOYSA-N
XLogP1.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide?
The IUPAC name of N-ethyl-5,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide (CID 91486675) is N-ethyl-5,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide.
What is the SMILES notation for N-ethyl-5,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide?
The canonical SMILES for N-ethyl-5,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide is CCNS(=O)(=O)C1=CC=CC(C)(C)C=C1.
What is the InChIKey of N-ethyl-5,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide?
The InChIKey is WFHCJIMJNBAGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-4-12-15(13,14)10-6-5-8-11(2,3)9-7-10/h5-9,12H,4H2,1-3H3.
What are the key properties of N-ethyl-5,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide?
N-ethyl-5,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide has a molecular weight of 227.33 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide is sourced from PubChem (CID 91486675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).