2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine

C12H15F2NO4S — CID 106723033

IUPAC2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine
SMILESCCCS(=O)(=O)CCNc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H15F2NO4S/c1-2-6-20(16,17)7-5-15-9-3-4-10-11(8-9)19-12(13,14)18-10/h3-4,8,15H,2,5-7H2,1H3
InChIKeyKXXQXWYTEHZHAX-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.24
Rot. Bonds6

About 2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine

2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine (PubChem CID 106723033) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is 2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine
PubChem CID106723033
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Name2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine
SMILESCCCS(=O)(=O)CCNc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H15F2NO4S/c1-2-6-20(16,17)7-5-15-9-3-4-10-11(8-9)19-12(13,14)18-10/h3-4,8,15H,2,5-7H2,1H3
InChIKeyKXXQXWYTEHZHAX-UHFFFAOYSA-N
XLogP2.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine 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-butyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29277454
3,4-difluoro-N-(2-propylsulfonylethyl)aniline
CID 106723062
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(methylamino)propane-1-sulfonamide
CID 106059443
4-chloro-N-(2-propylsulfonylethyl)aniline
CID 106513312
N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43807581
2-(cyclopropylamino)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanesulfonamide
CID 106059440
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]acetamide
CID 28577635
2-methyl-5-(2-propylsulfonylethylamino)isoindole-1,3-dione
CID 106722966
3-fluoro-5-methyl-N-(2-propylsulfonylethyl)aniline
CID 106723957
4-butyl-N-(2-propylsulfonylethyl)aniline
CID 106723202
N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 28510098
N-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
CID 43113642

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine (CID 106723033) is 2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine is CCCS(=O)(=O)CCNc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine?
The InChIKey is KXXQXWYTEHZHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-2-6-20(16,17)7-5-15-9-3-4-10-11(8-9)19-12(13,14)18-10/h3-4,8,15H,2,5-7H2,1H3.
What are the key properties of 2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine?
2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine has a molecular weight of 307.32 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 106723033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).