2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide

C23H29BrFN3O4S — CID 132736489

IUPAC2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C23H29BrFN3O4S/c1-4-5-13-26-23(30)17(2)27(15-18-9-11-20(25)12-10-18)22(29)16-28(33(3,31)32)21-8-6-7-19(24)14-21/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,26,30)
InChIKeyOEOPPJORZNMACP-UHFFFAOYSA-N
MW542.47 g/mol
LogP3.69
Rot. Bonds11

About 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide

2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 132736489) has the molecular formula C23H29BrFN3O4S and a molecular weight of 542.47 g/mol. Its IUPAC name is 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide
PubChem CID132736489
Molecular FormulaC23H29BrFN3O4S
Molecular Weight542.47 g/mol
Exact Mass541.10
IUPAC Name2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C23H29BrFN3O4S/c1-4-5-13-26-23(30)17(2)27(15-18-9-11-20(25)12-10-18)22(29)16-28(33(3,31)32)21-8-6-7-19(24)14-21/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,26,30)
InChIKeyOEOPPJORZNMACP-UHFFFAOYSA-N
XLogP3.69
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide
CID 132740040
2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 133152276
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100733093
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100569257
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132636403
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132683779
2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132725581
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132740039
(2R)-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125070209
2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132622738
2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 132715625
N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133151362

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide (CID 132736489) is 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is OEOPPJORZNMACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrFN3O4S/c1-4-5-13-26-23(30)17(2)27(15-18-9-11-20(25)12-10-18)22(29)16-28(33(3,31)32)21-8-6-7-19(24)14-21/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,26,30).
What are the key properties of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide?
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 542.47 g/mol, XLogP of 3.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132736489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).