5-(2,4,6-trimethylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide

C11H13N3O4S3 — CID 100967629

IUPAC5-(2,4,6-trimethylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide
SMILESCc1cc(C)c(S(=O)(=O)c2nnc(S(N)(=O)=O)s2)c(C)c1
InChIInChI=1S/C11H13N3O4S3/c1-6-4-7(2)9(8(3)5-6)20(15,16)10-13-14-11(19-10)21(12,17)18/h4-5H,1-3H3,(H2,12,17,18)
InChIKeyMYYPHXGLQAEVRX-UHFFFAOYSA-N
MW347.44 g/mol
LogP0.94
Rot. Bonds3

About 5-(2,4,6-trimethylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide

5-(2,4,6-trimethylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 100967629) has the molecular formula C11H13N3O4S3 and a molecular weight of 347.44 g/mol. Its IUPAC name is 5-(2,4,6-trimethylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-(2,4,6-trimethylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide
PubChem CID100967629
Molecular FormulaC11H13N3O4S3
Molecular Weight347.44 g/mol
Exact Mass347.01
IUPAC Name5-(2,4,6-trimethylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide
SMILESCc1cc(C)c(S(=O)(=O)c2nnc(S(N)(=O)=O)s2)c(C)c1
InChIInChI=1S/C11H13N3O4S3/c1-6-4-7(2)9(8(3)5-6)20(15,16)10-13-14-11(19-10)21(12,17)18/h4-5H,1-3H3,(H2,12,17,18)
InChIKeyMYYPHXGLQAEVRX-UHFFFAOYSA-N
XLogP0.94
TPSA120.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Mesitylenesulfonyltetrazole
CID 19066654
2-Benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
CID 10548680
2-[Diazo-(2,4,6-trimethylphenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene
CID 18504489
1-[Benzenesulfonyl(diazo)methyl]sulfonyl-2,4-dimethylbenzene
CID 21045006
2-[Cyclopentylsulfonyl(diazo)methyl]sulfonyl-1,3,5-trimethylbenzene
CID 21938893
1-[(E)-benzenesulfonyl(diazo)methyl]sulfonyl-2,4-dimethylbenzene
CID 58696722
2-[Diazo-(2,6-dimethylphenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene
CID 139772767
2-[Tert-butylsulfonyl(diazo)methyl]sulfonyl-1,3,5-trimethylbenzene
CID 139839926
2-[Diazo(pentylsulfonyl)methyl]sulfonyl-1,3,5-trimethylbenzene
CID 174945627
2-[2-(4-Methylphenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 3768526
2-Chloro-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
CID 10492601
2-(Benzenesulfonyl)-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
CID 10499996

Frequently Asked Questions

What is the IUPAC name of 5-(2,4,6-trimethylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-(2,4,6-trimethylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide (CID 100967629) is 5-(2,4,6-trimethylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-(2,4,6-trimethylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-(2,4,6-trimethylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide is Cc1cc(C)c(S(=O)(=O)c2nnc(S(N)(=O)=O)s2)c(C)c1.
What is the InChIKey of 5-(2,4,6-trimethylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is MYYPHXGLQAEVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S3/c1-6-4-7(2)9(8(3)5-6)20(15,16)10-13-14-11(19-10)21(12,17)18/h4-5H,1-3H3,(H2,12,17,18).
What are the key properties of 5-(2,4,6-trimethylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide?
5-(2,4,6-trimethylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 347.44 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,6-trimethylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 100967629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).