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

C22H26Cl2FN3O4S — CID 132682739

IUPAC2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C22H26Cl2FN3O4S/c1-4-11-26-22(30)15(2)27(13-16-9-10-17(23)18(24)12-16)21(29)14-28(33(3,31)32)20-8-6-5-7-19(20)25/h5-10,12,15H,4,11,13-14H2,1-3H3,(H,26,30)
InChIKeyGPACTKADMMWTGJ-UHFFFAOYSA-N
MW518.44 g/mol
LogP3.84
Rot. Bonds10

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

2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 132682739) has the molecular formula C22H26Cl2FN3O4S and a molecular weight of 518.44 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
PubChem CID132682739
Molecular FormulaC22H26Cl2FN3O4S
Molecular Weight518.44 g/mol
Exact Mass517.10
IUPAC Name2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C22H26Cl2FN3O4S/c1-4-11-26-22(30)15(2)27(13-16-9-10-17(23)18(24)12-16)21(29)14-28(33(3,31)32)20-8-6-5-7-19(20)25/h5-10,12,15H,4,11,13-14H2,1-3H3,(H,26,30)
InChIKeyGPACTKADMMWTGJ-UHFFFAOYSA-N
XLogP3.84
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100505490
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100505321
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100506022
N-[(3,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132687397
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100505090
2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132691027
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132736753
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100507062
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100692116
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132737522
N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 132685001
2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132621863

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide (CID 132682739) is 2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)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-propylpropanamide?
The InChIKey is GPACTKADMMWTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2FN3O4S/c1-4-11-26-22(30)15(2)27(13-16-9-10-17(23)18(24)12-16)21(29)14-28(33(3,31)32)20-8-6-5-7-19(20)25/h5-10,12,15H,4,11,13-14H2,1-3H3,(H,26,30).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide?
2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 518.44 g/mol, XLogP of 3.84, 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-propylpropanamide is sourced from PubChem (CID 132682739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).