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

C26H26Cl2FN3O4S — CID 132629675

IUPAC2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C26H26Cl2FN3O4S/c1-30-26(34)24(15-18-8-4-3-5-9-18)31(16-19-12-13-20(27)21(28)14-19)25(33)17-32(37(2,35)36)23-11-7-6-10-22(23)29/h3-14,24H,15-17H2,1-2H3,(H,30,34)
InChIKeyRKHGAHIVAGLFCO-UHFFFAOYSA-N
MW566.48 g/mol
LogP4.28
Rot. Bonds10

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

2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132629675) has the molecular formula C26H26Cl2FN3O4S and a molecular weight of 566.48 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132629675
Molecular FormulaC26H26Cl2FN3O4S
Molecular Weight566.48 g/mol
Exact Mass565.10
IUPAC Name2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C26H26Cl2FN3O4S/c1-30-26(34)24(15-18-8-4-3-5-9-18)31(16-19-12-13-20(27)21(28)14-19)25(33)17-32(37(2,35)36)23-11-7-6-10-22(23)29/h3-14,24H,15-17H2,1-2H3,(H,30,34)
InChIKeyRKHGAHIVAGLFCO-UHFFFAOYSA-N
XLogP4.28
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133259759
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100692116
2-[(3,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132635353
2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132629676
2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133256068
2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132645673
2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132615914
(2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100658771
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150774
(2R)-2-[benzyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100659724
2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132637117
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132737522

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132629675) is 2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is RKHGAHIVAGLFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN3O4S/c1-30-26(34)24(15-18-8-4-3-5-9-18)31(16-19-12-13-20(27)21(28)14-19)25(33)17-32(37(2,35)36)23-11-7-6-10-22(23)29/h3-14,24H,15-17H2,1-2H3,(H,30,34).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 566.48 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132629675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).