N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide

C14H19N3O2S2 — CID 769155

IUPACN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nnc(CC(C)(C)C)s2)cc1
InChIInChI=1S/C14H19N3O2S2/c1-10-5-7-11(8-6-10)21(18,19)17-13-16-15-12(20-13)9-14(2,3)4/h5-8H,9H2,1-4H3,(H,16,17)
InChIKeyAHTPYRHNFNHCNG-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.24
Rot. Bonds4

About N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide

N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide (PubChem CID 769155) has the molecular formula C14H19N3O2S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide
PubChem CID769155
Molecular FormulaC14H19N3O2S2
Molecular Weight325.46 g/mol
Exact Mass325.09
IUPAC NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nnc(CC(C)(C)C)s2)cc1
InChIInChI=1S/C14H19N3O2S2/c1-10-5-7-11(8-6-10)21(18,19)17-13-16-15-12(20-13)9-14(2,3)4/h5-8H,9H2,1-4H3,(H,16,17)
InChIKeyAHTPYRHNFNHCNG-UHFFFAOYSA-N
XLogP3.24
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide 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 N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide (CID 769155) is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nnc(CC(C)(C)C)s2)cc1.
What is the InChIKey of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is AHTPYRHNFNHCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S2/c1-10-5-7-11(8-6-10)21(18,19)17-13-16-15-12(20-13)9-14(2,3)4/h5-8H,9H2,1-4H3,(H,16,17).
What are the key properties of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide?
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 325.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 769155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).