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

C24H21Cl2N3O6S — CID 122510005

IUPACN-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)C(Cc1ccccc1)NC(=O)NS(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H21Cl2N3O6S/c1-29(18-7-8-21-22(13-18)35-14-34-21)23(30)20(9-15-5-3-2-4-6-15)27-24(31)28-36(32,33)19-11-16(25)10-17(26)12-19/h2-8,10-13,20H,9,14H2,1H3,(H2,27,28,31)
InChIKeyUJGPNIPZAFTPIU-UHFFFAOYSA-N
MW550.42 g/mol
LogP3.98
Rot. Bonds7

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

N-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide (PubChem CID 122510005) has the molecular formula C24H21Cl2N3O6S and a molecular weight of 550.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
PubChem CID122510005
Molecular FormulaC24H21Cl2N3O6S
Molecular Weight550.42 g/mol
Exact Mass549.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)C(Cc1ccccc1)NC(=O)NS(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H21Cl2N3O6S/c1-29(18-7-8-21-22(13-18)35-14-34-21)23(30)20(9-15-5-3-2-4-6-15)27-24(31)28-36(32,33)19-11-16(25)10-17(26)12-19/h2-8,10-13,20H,9,14H2,1H3,(H2,27,28,31)
InChIKeyUJGPNIPZAFTPIU-UHFFFAOYSA-N
XLogP3.98
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.42
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 122510040
(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-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide
CID 122509973
N-(1,3-benzodioxol-5-yl)-N-methyl-2-(methylamino)-3-phenylpropanamide
CID 144835962
(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)-2-[(2,6-dichlorophenyl)sulfonylcarbamoylamino]-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropanamide
CID 122523363
(2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide
CID 118047792
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 N-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide (CID 122510005) is N-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide is CN(C(=O)C(Cc1ccccc1)NC(=O)NS(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide?
The InChIKey is UJGPNIPZAFTPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O6S/c1-29(18-7-8-21-22(13-18)35-14-34-21)23(30)20(9-15-5-3-2-4-6-15)27-24(31)28-36(32,33)19-11-16(25)10-17(26)12-19/h2-8,10-13,20H,9,14H2,1H3,(H2,27,28,31).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide?
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide has a molecular weight of 550.42 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 122510005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).