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

C13H16N4O4S2 — CID 2162125

IUPACN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide
SMILESCC(C)(C)Cc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H16N4O4S2/c1-13(2,3)8-11-14-15-12(22-11)16-23(20,21)10-6-4-9(5-7-10)17(18)19/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyJQUAWURUNNGGIN-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.84
Rot. Bonds5

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

N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide (PubChem CID 2162125) has the molecular formula C13H16N4O4S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide
PubChem CID2162125
Molecular FormulaC13H16N4O4S2
Molecular Weight356.43 g/mol
Exact Mass356.06
IUPAC NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide
SMILESCC(C)(C)Cc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H16N4O4S2/c1-13(2,3)8-11-14-15-12(22-11)16-23(20,21)10-6-4-9(5-7-10)17(18)19/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyJQUAWURUNNGGIN-UHFFFAOYSA-N
XLogP2.84
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide 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-nitrobenzenesulfonamide?
The IUPAC name of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide (CID 2162125) is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide is CC(C)(C)Cc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide?
The InChIKey is JQUAWURUNNGGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S2/c1-13(2,3)8-11-14-15-12(22-11)16-23(20,21)10-6-4-9(5-7-10)17(18)19/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide?
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide has a molecular weight of 356.43 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 2162125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).