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

C9H9N3O4S3 — CID 100967612

IUPAC5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)c2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C9H9N3O4S3/c1-6-2-4-7(5-3-6)18(13,14)8-11-12-9(17-8)19(10,15)16/h2-5H,1H3,(H2,10,15,16)
InChIKeyVYBWZZPODFEEAK-UHFFFAOYSA-N
MW319.39 g/mol
LogP0.33
Rot. Bonds3

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

5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 100967612) has the molecular formula C9H9N3O4S3 and a molecular weight of 319.39 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide
PubChem CID100967612
Molecular FormulaC9H9N3O4S3
Molecular Weight319.39 g/mol
Exact Mass318.98
IUPAC Name5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)c2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C9H9N3O4S3/c1-6-2-4-7(5-3-6)18(13,14)8-11-12-9(17-8)19(10,15)16/h2-5H,1H3,(H2,10,15,16)
InChIKeyVYBWZZPODFEEAK-UHFFFAOYSA-N
XLogP0.33
TPSA120.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-chlorophenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide
CID 100967614
5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonyl-1,3,4-thiadiazole-2-sulfonamide
CID 100967625
5-(2,4,6-trimethylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide
CID 100967629
5-[ethyl-(4-methylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
CID 54586312
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
bis(4-methylbenzenesulfonamide);selane
CID 173300479
methane;4-methylbenzenesulfonamide
CID 66673954
5-(2-nitrophenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide
CID 100967622
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide (CID 100967612) is 5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide is Cc1ccc(S(=O)(=O)c2nnc(S(N)(=O)=O)s2)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is VYBWZZPODFEEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S3/c1-6-2-4-7(5-3-6)18(13,14)8-11-12-9(17-8)19(10,15)16/h2-5H,1H3,(H2,10,15,16).
What are the key properties of 5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide?
5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 319.39 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 100967612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).