N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide

C15H11F2NO5S — CID 26954321

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C15H11F2NO5S/c1-24(20,21)11-5-2-9(3-6-11)14(19)18-10-4-7-12-13(8-10)23-15(16,17)22-12/h2-8H,1H3,(H,18,19)
InChIKeyXMKQCSIRKMITPU-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.66
Rot. Bonds3

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide (PubChem CID 26954321) has the molecular formula C15H11F2NO5S and a molecular weight of 355.32 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide
PubChem CID26954321
Molecular FormulaC15H11F2NO5S
Molecular Weight355.32 g/mol
Exact Mass355.03
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C15H11F2NO5S/c1-24(20,21)11-5-2-9(3-6-11)14(19)18-10-4-7-12-13(8-10)23-15(16,17)22-12/h2-8H,1H3,(H,18,19)
InChIKeyXMKQCSIRKMITPU-UHFFFAOYSA-N
XLogP2.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfamoylbenzamide
CID 26954340
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methoxyethylsulfamoyl)benzamide
CID 24625442
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide
CID 107020546
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3-carboxamide
CID 24532820
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide
CID 51080513
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoro-5-sulfamoylbenzamide
CID 47013774
N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenyl]acetamide
CID 8841631
4-(dimethylsulfamoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26173914
N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-3-carboxamide
CID 571626
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 18272693
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-4-carboxamide
CID 103752062
4-(dimethylsulfamoyl)-N-(4-methylsulfonylphenyl)benzamide
CID 4845311

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide (CID 26954321) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide?
The InChIKey is XMKQCSIRKMITPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO5S/c1-24(20,21)11-5-2-9(3-6-11)14(19)18-10-4-7-12-13(8-10)23-15(16,17)22-12/h2-8H,1H3,(H,18,19).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide has a molecular weight of 355.32 g/mol, XLogP of 2.66, 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)-4-methylsulfonylbenzamide is sourced from PubChem (CID 26954321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).