2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

C29H34FN3O4S — CID 132625121

IUPAC2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
InChIInChI=1S/C29H34FN3O4S/c1-21(2)24-15-9-11-17-26(24)33(38(4,36)37)20-28(34)32(19-23-14-8-10-16-25(23)30)27(29(35)31-3)18-22-12-6-5-7-13-22/h5-17,21,27H,18-20H2,1-4H3,(H,31,35)
InChIKeyXQBWJJMILVTEIS-UHFFFAOYSA-N
MW539.67 g/mol
LogP4.10
Rot. Bonds11

About 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132625121) has the molecular formula C29H34FN3O4S and a molecular weight of 539.67 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132625121
Molecular FormulaC29H34FN3O4S
Molecular Weight539.67 g/mol
Exact Mass539.23
IUPAC Name2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
InChIInChI=1S/C29H34FN3O4S/c1-21(2)24-15-9-11-17-26(24)33(38(4,36)37)20-28(34)32(19-23-14-8-10-16-25(23)30)27(29(35)31-3)18-22-12-6-5-7-13-22/h5-17,21,27H,18-20H2,1-4H3,(H,31,35)
InChIKeyXQBWJJMILVTEIS-UHFFFAOYSA-N
XLogP4.10
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132622839
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132623974
2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132626044
2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132621458
2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132633568
(2R)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740965
2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132624514
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132630776
(2R)-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125066616
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132626926
N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248638
2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132630236

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132625121) is 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O.
What is the InChIKey of 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is XQBWJJMILVTEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4S/c1-21(2)24-15-9-11-17-26(24)33(38(4,36)37)20-28(34)32(19-23-14-8-10-16-25(23)30)27(29(35)31-3)18-22-12-6-5-7-13-22/h5-17,21,27H,18-20H2,1-4H3,(H,31,35).
What are the key properties of 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 539.67 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132625121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).