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

C26H26Cl2IN3O4S — CID 132645673

IUPAC2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C26H26Cl2IN3O4S/c1-30-26(34)24(15-18-6-4-3-5-7-18)31(16-19-8-13-22(27)23(28)14-19)25(33)17-32(37(2,35)36)21-11-9-20(29)10-12-21/h3-14,24H,15-17H2,1-2H3,(H,30,34)
InChIKeyNHKOECUSHZNGBP-UHFFFAOYSA-N
MW674.39 g/mol
LogP4.75
Rot. Bonds10

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

2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132645673) has the molecular formula C26H26Cl2IN3O4S and a molecular weight of 674.39 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132645673
Molecular FormulaC26H26Cl2IN3O4S
Molecular Weight674.39 g/mol
Exact Mass673.01
IUPAC Name2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C26H26Cl2IN3O4S/c1-30-26(34)24(15-18-6-4-3-5-7-18)31(16-19-8-13-22(27)23(28)14-19)25(33)17-32(37(2,35)36)21-11-9-20(29)10-12-21/h3-14,24H,15-17H2,1-2H3,(H,30,34)
InChIKeyNHKOECUSHZNGBP-UHFFFAOYSA-N
XLogP4.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.39
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133256039
(2R)-2-[benzyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100659724
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100652770
2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132629676
2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132631454
2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132629675
(2S)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100536316
(2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100537218
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100703177
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-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150839
(2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100691771

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132645673) is 2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is NHKOECUSHZNGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2IN3O4S/c1-30-26(34)24(15-18-6-4-3-5-7-18)31(16-19-8-13-22(27)23(28)14-19)25(33)17-32(37(2,35)36)21-11-9-20(29)10-12-21/h3-14,24H,15-17H2,1-2H3,(H,30,34).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 674.39 g/mol, XLogP of 4.75, 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-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132645673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).