2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C25H32FN3O5S — CID 132726991

IUPAC2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(=O)c1cccc(N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NCC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C25H32FN3O5S/c1-17(2)14-27-25(32)18(3)28(15-20-9-11-22(26)12-10-20)24(31)16-29(35(5,33)34)23-8-6-7-21(13-23)19(4)30/h6-13,17-18H,14-16H2,1-5H3,(H,27,32)
InChIKeyINOGHFNDIJFPIA-UHFFFAOYSA-N
MW505.61 g/mol
LogP2.98
Rot. Bonds11

About 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132726991) has the molecular formula C25H32FN3O5S and a molecular weight of 505.61 g/mol. Its IUPAC name is 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132726991
Molecular FormulaC25H32FN3O5S
Molecular Weight505.61 g/mol
Exact Mass505.20
IUPAC Name2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(=O)c1cccc(N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NCC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C25H32FN3O5S/c1-17(2)14-27-25(32)18(3)28(15-20-9-11-22(26)12-10-20)24(31)16-29(35(5,33)34)23-8-6-7-21(13-23)19(4)30/h6-13,17-18H,14-16H2,1-5H3,(H,27,32)
InChIKeyINOGHFNDIJFPIA-UHFFFAOYSA-N
XLogP2.98
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide 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-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132725581
(2R)-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125070209
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125071870
2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132720560
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125093510
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125093509
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125049039
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100739706
2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132724333
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100733093
2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133204949
(2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100687099

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132726991) is 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NCC(C)C)S(C)(=O)=O)c1.
What is the InChIKey of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is INOGHFNDIJFPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O5S/c1-17(2)14-27-25(32)18(3)28(15-20-9-11-22(26)12-10-20)24(31)16-29(35(5,33)34)23-8-6-7-21(13-23)19(4)30/h6-13,17-18H,14-16H2,1-5H3,(H,27,32).
What are the key properties of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 505.61 g/mol, XLogP of 2.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132726991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).