2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide

C24H23N3O6S — CID 122510040

IUPAC2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)C(Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H23N3O6S/c1-27(18-12-13-21-22(15-18)33-16-32-21)23(28)20(14-17-8-4-2-5-9-17)25-24(29)26-34(30,31)19-10-6-3-7-11-19/h2-13,15,20H,14,16H2,1H3,(H2,25,26,29)
InChIKeyJUOAISMXYPVWJG-UHFFFAOYSA-N
MW481.53 g/mol
LogP2.68
Rot. Bonds7

About 2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide

2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide (PubChem CID 122510040) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
PubChem CID122510040
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC Name2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)C(Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H23N3O6S/c1-27(18-12-13-21-22(15-18)33-16-32-21)23(28)20(14-17-8-4-2-5-9-17)25-24(29)26-34(30,31)19-10-6-3-7-11-19/h2-13,15,20H,14,16H2,1H3,(H2,25,26,29)
InChIKeyJUOAISMXYPVWJG-UHFFFAOYSA-N
XLogP2.68
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 122510005
(2S)-N-(1,3-benzodioxol-5-yl)-2-(tert-butylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide
CID 118047726
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 118047697
methyl 2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoylsulfamoyl]benzoate
CID 118037964
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(4-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118038667
N-(1,3-benzodioxol-5-yl)-N-methyl-2-(methylamino)-3-phenylpropanamide
CID 144835962
N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide
CID 122509973
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[oxo-(oxomethylidene)-(2-propan-2-ylphenyl)-λ6-sulfanyl]carbamoylamino]-3-phenylpropanamide
CID 144836004
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118039079
(2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide
CID 118047792
(2S)-2-(benzenesulfonylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-methylpropanamide
CID 122523334
N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-(2,4,5-trifluorophenyl)propanamide
CID 122510071

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide (CID 122510040) is 2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide is CN(C(=O)C(Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide?
The InChIKey is JUOAISMXYPVWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S/c1-27(18-12-13-21-22(15-18)33-16-32-21)23(28)20(14-17-8-4-2-5-9-17)25-24(29)26-34(30,31)19-10-6-3-7-11-19/h2-13,15,20H,14,16H2,1H3,(H2,25,26,29).
What are the key properties of 2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide?
2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide has a molecular weight of 481.53 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 122510040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).