4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide

C15H13F3N2O4S — CID 67976172

IUPAC4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C(F)(F)F
InChIInChI=1S/C15H13F3N2O4S/c16-15(17,18)11-6-10(2-3-12(11)19)25(21,22)20-7-9-1-4-13-14(5-9)24-8-23-13/h1-6,20H,7-8,19H2
InChIKeyQUBXJFCMWVLHJH-UHFFFAOYSA-N
MW374.34 g/mol
LogP2.49
Rot. Bonds4

About 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide

4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 67976172) has the molecular formula C15H13F3N2O4S and a molecular weight of 374.34 g/mol. Its IUPAC name is 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID67976172
Molecular FormulaC15H13F3N2O4S
Molecular Weight374.34 g/mol
Exact Mass374.05
IUPAC Name4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C(F)(F)F
InChIInChI=1S/C15H13F3N2O4S/c16-15(17,18)11-6-10(2-3-12(11)19)25(21,22)20-7-9-1-4-13-14(5-9)24-8-23-13/h1-6,20H,7-8,19H2
InChIKeyQUBXJFCMWVLHJH-UHFFFAOYSA-N
XLogP2.49
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide 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

N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide
CID 67975871
N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide
CID 57404654
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 26943535
N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 39439652
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110781069
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
5-(1,3-benzodioxol-5-ylmethylsulfamoyl)-2-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 4169422
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 67976172) is 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide is Nc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C(F)(F)F.
What is the InChIKey of 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QUBXJFCMWVLHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O4S/c16-15(17,18)11-6-10(2-3-12(11)19)25(21,22)20-7-9-1-4-13-14(5-9)24-8-23-13/h1-6,20H,7-8,19H2.
What are the key properties of 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 374.34 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67976172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).