N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide

C11H11F2NO5S — CID 51080513

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide
SMILESCC(C(=O)Nc1ccc2c(c1)OC(F)(F)O2)S(C)(=O)=O
InChIInChI=1S/C11H11F2NO5S/c1-6(20(2,16)17)10(15)14-7-3-4-8-9(5-7)19-11(12,13)18-8/h3-6H,1-2H3,(H,14,15)
InChIKeyPBGLUZFCYNYXST-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.38
Rot. Bonds3

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide (PubChem CID 51080513) has the molecular formula C11H11F2NO5S and a molecular weight of 307.27 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide
PubChem CID51080513
Molecular FormulaC11H11F2NO5S
Molecular Weight307.27 g/mol
Exact Mass307.03
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide
SMILESCC(C(=O)Nc1ccc2c(c1)OC(F)(F)O2)S(C)(=O)=O
InChIInChI=1S/C11H11F2NO5S/c1-6(20(2,16)17)10(15)14-7-3-4-8-9(5-7)19-11(12,13)18-8/h3-6H,1-2H3,(H,14,15)
InChIKeyPBGLUZFCYNYXST-UHFFFAOYSA-N
XLogP1.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide
CID 24702400
(2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride
CID 119273486
(2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-prop-2-enoxypropanamide
CID 94208875
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 76892326
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide
CID 26954321
(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 78971830
(2S)-N-(3-fluorophenyl)-2-methylsulfonylpropanamide
CID 51947115
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid
CID 61185302
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide (CID 51080513) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide is CC(C(=O)Nc1ccc2c(c1)OC(F)(F)O2)S(C)(=O)=O.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide?
The InChIKey is PBGLUZFCYNYXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO5S/c1-6(20(2,16)17)10(15)14-7-3-4-8-9(5-7)19-11(12,13)18-8/h3-6H,1-2H3,(H,14,15).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide has a molecular weight of 307.27 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 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)-2-methylsulfonylpropanamide is sourced from PubChem (CID 51080513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).