2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide

C29H33Cl2N3O4S — CID 132633841

IUPAC2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O
InChIInChI=1S/C29H33Cl2N3O4S/c1-5-32-29(36)27(17-22-10-7-6-8-11-22)33(18-23-24(30)12-9-13-25(23)31)28(35)19-34(39(4,37)38)26-15-14-20(2)16-21(26)3/h6-16,27H,5,17-19H2,1-4H3,(H,32,36)
InChIKeyYBAQJPMHNDQANF-UHFFFAOYSA-N
MW590.57 g/mol
LogP5.15
Rot. Bonds11

About 2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132633841) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132633841
Molecular FormulaC29H33Cl2N3O4S
Molecular Weight590.57 g/mol
Exact Mass589.16
IUPAC Name2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O
InChIInChI=1S/C29H33Cl2N3O4S/c1-5-32-29(36)27(17-22-10-7-6-8-11-22)33(18-23-24(30)12-9-13-25(23)31)28(35)19-34(39(4,37)38)26-15-14-20(2)16-21(26)3/h6-16,27H,5,17-19H2,1-4H3,(H,32,36)
InChIKeyYBAQJPMHNDQANF-UHFFFAOYSA-N
XLogP5.15
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132635003
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125070255
2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132631378
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132635016
2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132625093
2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132639413
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100700454
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125107486
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100621062
N-butyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153182
(2R)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125090140
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100691566

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132633841) is 2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is YBAQJPMHNDQANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-5-32-29(36)27(17-22-10-7-6-8-11-22)33(18-23-24(30)12-9-13-25(23)31)28(35)19-34(39(4,37)38)26-15-14-20(2)16-21(26)3/h6-16,27H,5,17-19H2,1-4H3,(H,32,36).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 590.57 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132633841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).