N-(4,4-dimethylpentyl)-4-(2H-triazol-4-yl)benzenesulfonamide

C15H22N4O2S — CID 134317058

IUPACN-(4,4-dimethylpentyl)-4-(2H-triazol-4-yl)benzenesulfonamide
SMILESCC(C)(C)CCCNS(=O)(=O)c1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C15H22N4O2S/c1-15(2,3)9-4-10-17-22(20,21)13-7-5-12(6-8-13)14-11-16-19-18-14/h5-8,11,17H,4,9-10H2,1-3H3,(H,16,18,19)
InChIKeyMKPTUZZUFGVFNI-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.58
Rot. Bonds6

About N-(4,4-dimethylpentyl)-4-(2H-triazol-4-yl)benzenesulfonamide

N-(4,4-dimethylpentyl)-4-(2H-triazol-4-yl)benzenesulfonamide (PubChem CID 134317058) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-(4,4-dimethylpentyl)-4-(2H-triazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4,4-dimethylpentyl)-4-(2H-triazol-4-yl)benzenesulfonamide
PubChem CID134317058
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC NameN-(4,4-dimethylpentyl)-4-(2H-triazol-4-yl)benzenesulfonamide
SMILESCC(C)(C)CCCNS(=O)(=O)c1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C15H22N4O2S/c1-15(2,3)9-4-10-17-22(20,21)13-7-5-12(6-8-13)14-11-16-19-18-14/h5-8,11,17H,4,9-10H2,1-3H3,(H,16,18,19)
InChIKeyMKPTUZZUFGVFNI-UHFFFAOYSA-N
XLogP2.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(4,4-dimethylpentyl)-4-(2H-triazol-4-yl)benzenesulfonamide 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-(4,4-dimethylpentyl)-4-(2H-triazol-4-yl)benzenesulfonamide?
The IUPAC name of N-(4,4-dimethylpentyl)-4-(2H-triazol-4-yl)benzenesulfonamide (CID 134317058) is N-(4,4-dimethylpentyl)-4-(2H-triazol-4-yl)benzenesulfonamide.
What is the SMILES notation for N-(4,4-dimethylpentyl)-4-(2H-triazol-4-yl)benzenesulfonamide?
The canonical SMILES for N-(4,4-dimethylpentyl)-4-(2H-triazol-4-yl)benzenesulfonamide is CC(C)(C)CCCNS(=O)(=O)c1ccc(-c2cn[nH]n2)cc1.
What is the InChIKey of N-(4,4-dimethylpentyl)-4-(2H-triazol-4-yl)benzenesulfonamide?
The InChIKey is MKPTUZZUFGVFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-15(2,3)9-4-10-17-22(20,21)13-7-5-12(6-8-13)14-11-16-19-18-14/h5-8,11,17H,4,9-10H2,1-3H3,(H,16,18,19).
What are the key properties of N-(4,4-dimethylpentyl)-4-(2H-triazol-4-yl)benzenesulfonamide?
N-(4,4-dimethylpentyl)-4-(2H-triazol-4-yl)benzenesulfonamide has a molecular weight of 322.43 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylpentyl)-4-(2H-triazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134317058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).