N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide

C24H20F3N3O6S — CID 122510020

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)C(Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccccc1F)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C24H20F3N3O6S/c1-30(16-11-12-19-20(14-16)36-24(26,27)35-19)22(31)18(13-15-7-3-2-4-8-15)28-23(32)29-37(33,34)21-10-6-5-9-17(21)25/h2-12,14,18H,13H2,1H3,(H2,28,29,32)
InChIKeyOZQYSHTXMYKGCN-UHFFFAOYSA-N
MW535.50 g/mol
LogP3.41
Rot. Bonds7

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide (PubChem CID 122510020) has the molecular formula C24H20F3N3O6S and a molecular weight of 535.50 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
PubChem CID122510020
Molecular FormulaC24H20F3N3O6S
Molecular Weight535.50 g/mol
Exact Mass535.10
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)C(Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccccc1F)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C24H20F3N3O6S/c1-30(16-11-12-19-20(14-16)36-24(26,27)35-19)22(31)18(13-15-7-3-2-4-8-15)28-23(32)29-37(33,34)21-10-6-5-9-17(21)25/h2-12,14,18H,13H2,1H3,(H2,28,29,32)
InChIKeyOZQYSHTXMYKGCN-UHFFFAOYSA-N
XLogP3.41
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(benzenesulfonylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-methylpropanamide
CID 122523334
3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 118037987
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 118047697
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 118038284
2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 122510040
methyl 2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoylsulfamoyl]benzoate
CID 118037964
2-[(2-chlorophenyl)sulfonylcarbamoylamino]-N-(3,4-dihydroxyphenyl)-N-methyl-3-phenylpropanamide
CID 123978616
(2S)-N-(1,3-benzodioxol-5-yl)-2-(tert-butylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide
CID 118047726
(2S)-N-(4-methoxy-3-methylphenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118038110
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(4-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118038667
N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-quinoxalin-6-ylpropanamide
CID 118038545
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118039001

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide (CID 122510020) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide is CN(C(=O)C(Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccccc1F)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide?
The InChIKey is OZQYSHTXMYKGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O6S/c1-30(16-11-12-19-20(14-16)36-24(26,27)35-19)22(31)18(13-15-7-3-2-4-8-15)28-23(32)29-37(33,34)21-10-6-5-9-17(21)25/h2-12,14,18H,13H2,1H3,(H2,28,29,32).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide has a molecular weight of 535.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 122510020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).