1,3-dimethylcyclohexa-2,4-diene-1-sulfonamide

C8H13NO2S — CID 139833149

IUPAC1,3-dimethylcyclohexa-2,4-diene-1-sulfonamide
SMILESCC1=CC(C)(S(N)(=O)=O)CC=C1
InChIInChI=1S/C8H13NO2S/c1-7-4-3-5-8(2,6-7)12(9,10)11/h3-4,6H,5H2,1-2H3,(H2,9,10,11)
InChIKeyOXIYLHMWTUCZGS-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.94
Rot. Bonds1

About 1,3-dimethylcyclohexa-2,4-diene-1-sulfonamide

1,3-dimethylcyclohexa-2,4-diene-1-sulfonamide (PubChem CID 139833149) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 1,3-dimethylcyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound Name1,3-dimethylcyclohexa-2,4-diene-1-sulfonamide
PubChem CID139833149
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name1,3-dimethylcyclohexa-2,4-diene-1-sulfonamide
SMILESCC1=CC(C)(S(N)(=O)=O)CC=C1
InChIInChI=1S/C8H13NO2S/c1-7-4-3-5-8(2,6-7)12(9,10)11/h3-4,6H,5H2,1-2H3,(H2,9,10,11)
InChIKeyOXIYLHMWTUCZGS-UHFFFAOYSA-N
XLogP0.94
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonamide
CID 141048188
1,3-dimethylcyclohexa-2,4-dien-1-amine
CID 141274277
6-isocyanato-2,6-dimethylcyclohexa-1,3-diene
CID 140970563
3-bromo-1-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 175868560
(1,3-dimethylcyclohexa-2,4-dien-1-yl)methanol
CID 154384290
1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride
CID 88606925
bis(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142748234
strontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate)
CID 139842170
2-methylcyclohexa-2,4-diene-1-sulfonamide
CID 70338600
3-methoxy-1-methylsulfonylcyclohexa-2,4-dien-1-amine
CID 66649637
2,9,12-trimethyltricyclo[5.2.2.12,6]dodeca-1(10),4,6(12),7(11),8-pentaene-8,11-disulfonamide
CID 67826252
4-[1-(4,5-dihydropyrazolo[4,5-c]quinolin-1-ylsulfonyl)-3-methylcyclohexa-2,4-dien-1-yl]benzenesulfonamide
CID 141196390

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylcyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of 1,3-dimethylcyclohexa-2,4-diene-1-sulfonamide (CID 139833149) is 1,3-dimethylcyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for 1,3-dimethylcyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for 1,3-dimethylcyclohexa-2,4-diene-1-sulfonamide is CC1=CC(C)(S(N)(=O)=O)CC=C1.
What is the InChIKey of 1,3-dimethylcyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is OXIYLHMWTUCZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-7-4-3-5-8(2,6-7)12(9,10)11/h3-4,6H,5H2,1-2H3,(H2,9,10,11).
What are the key properties of 1,3-dimethylcyclohexa-2,4-diene-1-sulfonamide?
1,3-dimethylcyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 187.26 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylcyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 139833149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).