2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide

C21H23Cl2N3O6S — CID 132682436

IUPAC2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C21H23Cl2N3O6S/c1-13(21(28)24-2)25(10-14-4-5-15(22)8-17(14)23)20(27)11-26(33(3,29)30)16-6-7-18-19(9-16)32-12-31-18/h4-9,13H,10-12H2,1-3H3,(H,24,28)
InChIKeyGVTFENTXNCZKAW-UHFFFAOYSA-N
MW516.40 g/mol
LogP2.65
Rot. Bonds8

About 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide

2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132682436) has the molecular formula C21H23Cl2N3O6S and a molecular weight of 516.40 g/mol. Its IUPAC name is 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID132682436
Molecular FormulaC21H23Cl2N3O6S
Molecular Weight516.40 g/mol
Exact Mass515.07
IUPAC Name2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C21H23Cl2N3O6S/c1-13(21(28)24-2)25(10-14-4-5-15(22)8-17(14)23)20(27)11-26(33(3,29)30)16-6-7-18-19(9-16)32-12-31-18/h4-9,13H,10-12H2,1-3H3,(H,24,28)
InChIKeyGVTFENTXNCZKAW-UHFFFAOYSA-N
XLogP2.65
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132684702
(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100500512
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132740532
2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132678510
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125047498
2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132684956
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132676147
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132681491
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132678506
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100695006
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100695401
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132732143

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide (CID 132682436) is 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is GVTFENTXNCZKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O6S/c1-13(21(28)24-2)25(10-14-4-5-15(22)8-17(14)23)20(27)11-26(33(3,29)30)16-6-7-18-19(9-16)32-12-31-18/h4-9,13H,10-12H2,1-3H3,(H,24,28).
What are the key properties of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 516.40 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132682436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).