1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonamide

C9H15NO2S — CID 141048188

IUPAC1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonamide
SMILESCC1=CC(C)(S(N)(=O)=O)CC(C)=C1
InChIInChI=1S/C9H15NO2S/c1-7-4-8(2)6-9(3,5-7)13(10,11)12/h4-5H,6H2,1-3H3,(H2,10,11,12)
InChIKeyWJBLUJNCGQAQIN-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.33
Rot. Bonds1

About 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonamide

1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonamide (PubChem CID 141048188) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound Name1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonamide
PubChem CID141048188
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonamide
SMILESCC1=CC(C)(S(N)(=O)=O)CC(C)=C1
InChIInChI=1S/C9H15NO2S/c1-7-4-8(2)6-9(3,5-7)13(10,11)12/h4-5H,6H2,1-3H3,(H2,10,11,12)
InChIKeyWJBLUJNCGQAQIN-UHFFFAOYSA-N
XLogP1.33
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride
CID 88606925
1,3-dimethylcyclohexa-2,4-diene-1-sulfonamide
CID 139833149
1,3,5-trimethylcyclohexa-2,4-diene-1-carbaldehyde
CID 22625121
1,3,5,5-tetramethylcyclohexa-1,3-diene;1,3,5-trimethylbenzene
CID 157288182
2-(1,3,5-trimethylcyclohexa-2,4-dien-1-yl)benzenesulfonyl chloride
CID 141071985
azanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 141478891
1,3,5-trimethyl-2-(1,3,5-trimethylcyclohexa-2,4-dien-1-yl)benzene
CID 141041477
1-amino-3-chloro-5-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 88661137
1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene
CID 141111957
5-[amino(ethoxy)phosphoryl]-5-tert-butyl-1,3-dimethylcyclohexa-1,3-diene
CID 142733319
4-(1-hydroxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-2,6-dimethylphenol
CID 151016478
copper;3,5,5-trimethylcyclohex-2-en-1-one
CID 159197874

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonamide (CID 141048188) is 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonamide is CC1=CC(C)(S(N)(=O)=O)CC(C)=C1.
What is the InChIKey of 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is WJBLUJNCGQAQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-7-4-8(2)6-9(3,5-7)13(10,11)12/h4-5H,6H2,1-3H3,(H2,10,11,12).
What are the key properties of 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonamide?
1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 201.29 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 141048188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).