1-(4-azido-2-methylbutan-2-yl)sulfonyl-3-(trifluoromethyl)benzene

C12H14F3N3O2S — CID 86671341

IUPAC1-(4-azido-2-methylbutan-2-yl)sulfonyl-3-(trifluoromethyl)benzene
SMILESCC(C)(CCN=[N+]=[N-])S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3N3O2S/c1-11(2,6-7-17-18-16)21(19,20)10-5-3-4-9(8-10)12(13,14)15/h3-5,8H,6-7H2,1-2H3
InChIKeyVQPRKXCXIKTAML-UHFFFAOYSA-N
MW321.32 g/mol
LogP3.96
Rot. Bonds5

About 1-(4-azido-2-methylbutan-2-yl)sulfonyl-3-(trifluoromethyl)benzene

1-(4-azido-2-methylbutan-2-yl)sulfonyl-3-(trifluoromethyl)benzene (PubChem CID 86671341) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is 1-(4-azido-2-methylbutan-2-yl)sulfonyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-azido-2-methylbutan-2-yl)sulfonyl-3-(trifluoromethyl)benzene
PubChem CID86671341
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC Name1-(4-azido-2-methylbutan-2-yl)sulfonyl-3-(trifluoromethyl)benzene
SMILESCC(C)(CCN=[N+]=[N-])S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3N3O2S/c1-11(2,6-7-17-18-16)21(19,20)10-5-3-4-9(8-10)12(13,14)15/h3-5,8H,6-7H2,1-2H3
InChIKeyVQPRKXCXIKTAML-UHFFFAOYSA-N
XLogP3.96
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-(4-azido-2-methylbutan-2-yl)sulfonyl-3-(trifluoromethyl)benzene 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 1-(4-azido-2-methylbutan-2-yl)sulfonyl-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-azido-2-methylbutan-2-yl)sulfonyl-3-(trifluoromethyl)benzene (CID 86671341) is 1-(4-azido-2-methylbutan-2-yl)sulfonyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-azido-2-methylbutan-2-yl)sulfonyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-azido-2-methylbutan-2-yl)sulfonyl-3-(trifluoromethyl)benzene is CC(C)(CCN=[N+]=[N-])S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(4-azido-2-methylbutan-2-yl)sulfonyl-3-(trifluoromethyl)benzene?
The InChIKey is VQPRKXCXIKTAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c1-11(2,6-7-17-18-16)21(19,20)10-5-3-4-9(8-10)12(13,14)15/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 1-(4-azido-2-methylbutan-2-yl)sulfonyl-3-(trifluoromethyl)benzene?
1-(4-azido-2-methylbutan-2-yl)sulfonyl-3-(trifluoromethyl)benzene has a molecular weight of 321.32 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azido-2-methylbutan-2-yl)sulfonyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 86671341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).