N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(methylamino)propane-1-sulfonamide

C11H14F2N2O4S — CID 106059443

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(methylamino)propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H14F2N2O4S/c1-14-5-2-6-20(16,17)15-8-3-4-9-10(7-8)19-11(12,13)18-9/h3-4,7,14-15H,2,5-6H2,1H3
InChIKeyUSGPWPJQBGHMRS-UHFFFAOYSA-N
MW308.31 g/mol
LogP1.36
Rot. Bonds6

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(methylamino)propane-1-sulfonamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(methylamino)propane-1-sulfonamide (PubChem CID 106059443) has the molecular formula C11H14F2N2O4S and a molecular weight of 308.31 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(methylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(methylamino)propane-1-sulfonamide
PubChem CID106059443
Molecular FormulaC11H14F2N2O4S
Molecular Weight308.31 g/mol
Exact Mass308.06
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(methylamino)propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H14F2N2O4S/c1-14-5-2-6-20(16,17)15-8-3-4-9-10(7-8)19-11(12,13)18-9/h3-4,7,14-15H,2,5-6H2,1H3
InChIKeyUSGPWPJQBGHMRS-UHFFFAOYSA-N
XLogP1.36
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylamino)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanesulfonamide
CID 106059440
N-(3,4-dichlorophenyl)-3-(methylamino)propane-1-sulfonamide
CID 106059504
2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine
CID 106723033
N-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide
CID 106058558
N-(4-chlorophenyl)-3-(methylamino)propane-1-sulfonamide
CID 106060812
N-(4-fluoro-3-methoxyphenyl)-3-(methylamino)propane-1-sulfonamide
CID 106086490
N-(4-methoxyphenyl)-3-(methylamino)propane-1-sulfonamide
CID 114138792
N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29277454
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 8841643
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylthiophene-2-sulfonamide
CID 18092899
3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutane-1-sulfonamide
CID 56532304
N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenyl]acetamide
CID 8841631

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(methylamino)propane-1-sulfonamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(methylamino)propane-1-sulfonamide (CID 106059443) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(methylamino)propane-1-sulfonamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(methylamino)propane-1-sulfonamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(methylamino)propane-1-sulfonamide is CNCCCS(=O)(=O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(methylamino)propane-1-sulfonamide?
The InChIKey is USGPWPJQBGHMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O4S/c1-14-5-2-6-20(16,17)15-8-3-4-9-10(7-8)19-11(12,13)18-9/h3-4,7,14-15H,2,5-6H2,1H3.
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(methylamino)propane-1-sulfonamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(methylamino)propane-1-sulfonamide has a molecular weight of 308.31 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(methylamino)propane-1-sulfonamide is sourced from PubChem (CID 106059443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).