2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide

C21H23Cl4N3O4S — CID 132688683

IUPAC2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H23Cl4N3O4S/c1-4-26-21(30)13(2)27(11-14-5-6-15(22)9-18(14)24)20(29)12-28(33(3,31)32)16-7-8-17(23)19(25)10-16/h5-10,13H,4,11-12H2,1-3H3,(H,26,30)
InChIKeyHHHGCAHZZJIBMV-UHFFFAOYSA-N
MW555.31 g/mol
LogP4.62
Rot. Bonds9

About 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide

2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132688683) has the molecular formula C21H23Cl4N3O4S and a molecular weight of 555.31 g/mol. Its IUPAC name is 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132688683
Molecular FormulaC21H23Cl4N3O4S
Molecular Weight555.31 g/mol
Exact Mass553.02
IUPAC Name2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H23Cl4N3O4S/c1-4-26-21(30)13(2)27(11-14-5-6-15(22)9-18(14)24)20(29)12-28(33(3,31)32)16-7-8-17(23)19(25)10-16/h5-10,13H,4,11-12H2,1-3H3,(H,26,30)
InChIKeyHHHGCAHZZJIBMV-UHFFFAOYSA-N
XLogP4.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.31
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132679950
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132684702
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132692736
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132684346
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100500779
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100695006
N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132745273
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132679909
2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide
CID 132694396
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125091052
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132748781
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125072699

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide (CID 132688683) is 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is HHHGCAHZZJIBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl4N3O4S/c1-4-26-21(30)13(2)27(11-14-5-6-15(22)9-18(14)24)20(29)12-28(33(3,31)32)16-7-8-17(23)19(25)10-16/h5-10,13H,4,11-12H2,1-3H3,(H,26,30).
What are the key properties of 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide?
2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 555.31 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132688683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).