5-[4-(3-methyl-2-oxobutyl)phenyl]-1,3,4-thiadiazole-2-sulfonamide

C13H15N3O3S2 — CID 159966705

IUPAC5-[4-(3-methyl-2-oxobutyl)phenyl]-1,3,4-thiadiazole-2-sulfonamide
SMILESCC(C)C(=O)Cc1ccc(-c2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C13H15N3O3S2/c1-8(2)11(17)7-9-3-5-10(6-4-9)12-15-16-13(20-12)21(14,18)19/h3-6,8H,7H2,1-2H3,(H2,14,18,19)
InChIKeyGOZDZJBMNSYKHL-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.62
Rot. Bonds5

About 5-[4-(3-methyl-2-oxobutyl)phenyl]-1,3,4-thiadiazole-2-sulfonamide

5-[4-(3-methyl-2-oxobutyl)phenyl]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 159966705) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 5-[4-(3-methyl-2-oxobutyl)phenyl]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[4-(3-methyl-2-oxobutyl)phenyl]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID159966705
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Name5-[4-(3-methyl-2-oxobutyl)phenyl]-1,3,4-thiadiazole-2-sulfonamide
SMILESCC(C)C(=O)Cc1ccc(-c2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C13H15N3O3S2/c1-8(2)11(17)7-9-3-5-10(6-4-9)12-15-16-13(20-12)21(14,18)19/h3-6,8H,7H2,1-2H3,(H2,14,18,19)
InChIKeyGOZDZJBMNSYKHL-UHFFFAOYSA-N
XLogP1.62
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-(3-methyl-2-oxobutyl)phenyl]-1,3,4-thiadiazole-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-methyl-2-oxobutyl)phenyl]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[4-(3-methyl-2-oxobutyl)phenyl]-1,3,4-thiadiazole-2-sulfonamide (CID 159966705) is 5-[4-(3-methyl-2-oxobutyl)phenyl]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[4-(3-methyl-2-oxobutyl)phenyl]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[4-(3-methyl-2-oxobutyl)phenyl]-1,3,4-thiadiazole-2-sulfonamide is CC(C)C(=O)Cc1ccc(-c2nnc(S(N)(=O)=O)s2)cc1.
What is the InChIKey of 5-[4-(3-methyl-2-oxobutyl)phenyl]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is GOZDZJBMNSYKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-8(2)11(17)7-9-3-5-10(6-4-9)12-15-16-13(20-12)21(14,18)19/h3-6,8H,7H2,1-2H3,(H2,14,18,19).
What are the key properties of 5-[4-(3-methyl-2-oxobutyl)phenyl]-1,3,4-thiadiazole-2-sulfonamide?
5-[4-(3-methyl-2-oxobutyl)phenyl]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 325.42 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-methyl-2-oxobutyl)phenyl]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 159966705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).