3-(2,2-dimethylbutanoyloxy)propylsulfonyl-[4-(trifluoromethoxy)phenyl]sulfonylazanide

C16H21F3NO7S2- — CID 176641501

IUPAC3-(2,2-dimethylbutanoyloxy)propylsulfonyl-[4-(trifluoromethoxy)phenyl]sulfonylazanide
SMILESCCC(C)(C)C(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H21F3NO7S2/c1-4-15(2,3)14(21)26-10-5-11-28(22,23)20-29(24,25)13-8-6-12(7-9-13)27-16(17,18)19/h6-9H,4-5,10-11H2,1-3H3/q-1
InChIKeyMMUYEAWKIMGEER-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.35
Rot. Bonds10

About 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-[4-(trifluoromethoxy)phenyl]sulfonylazanide

3-(2,2-dimethylbutanoyloxy)propylsulfonyl-[4-(trifluoromethoxy)phenyl]sulfonylazanide (PubChem CID 176641501) has the molecular formula C16H21F3NO7S2- and a molecular weight of 460.47 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-[4-(trifluoromethoxy)phenyl]sulfonylazanide.

Molecular Properties

Compound Name3-(2,2-dimethylbutanoyloxy)propylsulfonyl-[4-(trifluoromethoxy)phenyl]sulfonylazanide
PubChem CID176641501
Molecular FormulaC16H21F3NO7S2-
Molecular Weight460.47 g/mol
Exact Mass460.07
IUPAC Name3-(2,2-dimethylbutanoyloxy)propylsulfonyl-[4-(trifluoromethoxy)phenyl]sulfonylazanide
SMILESCCC(C)(C)C(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H21F3NO7S2/c1-4-15(2,3)14(21)26-10-5-11-28(22,23)20-29(24,25)13-8-6-12(7-9-13)27-16(17,18)19/h6-9H,4-5,10-11H2,1-3H3/q-1
InChIKeyMMUYEAWKIMGEER-UHFFFAOYSA-N
XLogP3.35
TPSA117.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-[4-(trifluoromethoxy)phenyl]sulfonylazanide with MolForge

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

Launch Full Analysis

Related Compounds

[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140789669
3-[4-[12-(2,2-dimethylbutanoyloxy)dodecoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 123559266
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-(2,2-dimethylbutanoyloxy)ethanesulfonate
CID 59639215
diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
CID 3716840
2-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 164986116
2-ethylsulfonylethyl 2,2-dimethylbutanoate
CID 118346141
3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonylpropylsulfonyl-methylsulfonylazanide;methanimine
CID 123232885
2-methylsulfonylethyl 2,2-dimethylbutanoate
CID 118346136
6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
CID 58939408
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-[4-(trifluoromethoxy)phenyl]sulfonylazanide?
The IUPAC name of 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-[4-(trifluoromethoxy)phenyl]sulfonylazanide (CID 176641501) is 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-[4-(trifluoromethoxy)phenyl]sulfonylazanide.
What is the SMILES notation for 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-[4-(trifluoromethoxy)phenyl]sulfonylazanide?
The canonical SMILES for 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-[4-(trifluoromethoxy)phenyl]sulfonylazanide is CCC(C)(C)C(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-[4-(trifluoromethoxy)phenyl]sulfonylazanide?
The InChIKey is MMUYEAWKIMGEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3NO7S2/c1-4-15(2,3)14(21)26-10-5-11-28(22,23)20-29(24,25)13-8-6-12(7-9-13)27-16(17,18)19/h6-9H,4-5,10-11H2,1-3H3/q-1.
What are the key properties of 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-[4-(trifluoromethoxy)phenyl]sulfonylazanide?
3-(2,2-dimethylbutanoyloxy)propylsulfonyl-[4-(trifluoromethoxy)phenyl]sulfonylazanide has a molecular weight of 460.47 g/mol, XLogP of 3.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutanoyloxy)propylsulfonyl-[4-(trifluoromethoxy)phenyl]sulfonylazanide is sourced from PubChem (CID 176641501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).