3,3,6,6-tetramethylcycloocta-1,4,7-triene-1-sulfonamide

C12H19NO2S — CID 123992831

IUPAC3,3,6,6-tetramethylcycloocta-1,4,7-triene-1-sulfonamide
SMILESCC1(C)C=CC(S(N)(=O)=O)=CC(C)(C)C=C1
InChIInChI=1S/C12H19NO2S/c1-11(2)6-5-10(16(13,14)15)9-12(3,4)8-7-11/h5-9H,1-4H3,(H2,13,14,15)
InChIKeyUGXSBZAGJTUCRB-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.34
Rot. Bonds1

About 3,3,6,6-tetramethylcycloocta-1,4,7-triene-1-sulfonamide

3,3,6,6-tetramethylcycloocta-1,4,7-triene-1-sulfonamide (PubChem CID 123992831) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3,3,6,6-tetramethylcycloocta-1,4,7-triene-1-sulfonamide.

Molecular Properties

Compound Name3,3,6,6-tetramethylcycloocta-1,4,7-triene-1-sulfonamide
PubChem CID123992831
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3,3,6,6-tetramethylcycloocta-1,4,7-triene-1-sulfonamide
SMILESCC1(C)C=CC(S(N)(=O)=O)=CC(C)(C)C=C1
InChIInChI=1S/C12H19NO2S/c1-11(2)6-5-10(16(13,14)15)9-12(3,4)8-7-11/h5-9H,1-4H3,(H2,13,14,15)
InChIKeyUGXSBZAGJTUCRB-UHFFFAOYSA-N
XLogP2.34
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,6,14,14-tetramethyltricyclo[9.5.0.03,9]hexadeca-1(11),3(9),4,7,12,15-hexaene-2,10-dione
CID 142049970
4-N,4-dimethylcyclohexa-1,5-diene-1,4-disulfonamide
CID 164573208
4-amino-4-sulfanylcyclohexa-1,5-diene-1-sulfonamide
CID 151149052
1,3,3-trimethyl-6-methylidenecyclohexa-1,4-diene
CID 13425711
2-bromo-5,5-dimethylcyclopenta-1,3-diene
CID 10844938
4-amino-4-(aminomethyl)cyclohexa-1,5-diene-1-sulfonamide;hydrochloride
CID 175046040
2-ethyl-5,5-dimethylcyclopenta-1,3-diene
CID 572140
6,6-diamino-4-(3,3-diamino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol
CID 140555943
5,5-dimethylpyrazole-3-sulfonamide
CID 174300775
3,3-dimethylcyclohepta-1,4,6-trien-1-amine
CID 130311423
2,2,3,3-tetrafluoro-7,7-dimethylcyclohepta[b][1,4]dioxine
CID 143542265
6,6,14,14-tetramethyl-2-azatricyclo[9.5.0.03,9]hexadeca-1(11),3(9),4,7,12,15-hexaene
CID 145008572

Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethylcycloocta-1,4,7-triene-1-sulfonamide?
The IUPAC name of 3,3,6,6-tetramethylcycloocta-1,4,7-triene-1-sulfonamide (CID 123992831) is 3,3,6,6-tetramethylcycloocta-1,4,7-triene-1-sulfonamide.
What is the SMILES notation for 3,3,6,6-tetramethylcycloocta-1,4,7-triene-1-sulfonamide?
The canonical SMILES for 3,3,6,6-tetramethylcycloocta-1,4,7-triene-1-sulfonamide is CC1(C)C=CC(S(N)(=O)=O)=CC(C)(C)C=C1.
What is the InChIKey of 3,3,6,6-tetramethylcycloocta-1,4,7-triene-1-sulfonamide?
The InChIKey is UGXSBZAGJTUCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-11(2)6-5-10(16(13,14)15)9-12(3,4)8-7-11/h5-9H,1-4H3,(H2,13,14,15).
What are the key properties of 3,3,6,6-tetramethylcycloocta-1,4,7-triene-1-sulfonamide?
3,3,6,6-tetramethylcycloocta-1,4,7-triene-1-sulfonamide has a molecular weight of 241.36 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethylcycloocta-1,4,7-triene-1-sulfonamide is sourced from PubChem (CID 123992831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).