2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide

C23H28BrF2N3O4S — CID 133152276

IUPAC2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C23H28BrF2N3O4S/c1-4-5-12-27-23(31)16(2)28(14-17-6-8-18(24)9-7-17)22(30)15-29(34(3,32)33)19-10-11-20(25)21(26)13-19/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,27,31)
InChIKeyYMBNCEFJXLXUMP-UHFFFAOYSA-N
MW560.46 g/mol
LogP3.83
Rot. Bonds11

About 2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide

2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide (PubChem CID 133152276) has the molecular formula C23H28BrF2N3O4S and a molecular weight of 560.46 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
PubChem CID133152276
Molecular FormulaC23H28BrF2N3O4S
Molecular Weight560.46 g/mol
Exact Mass559.10
IUPAC Name2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C23H28BrF2N3O4S/c1-4-5-12-27-23(31)16(2)28(14-17-6-8-18(24)9-7-17)22(30)15-29(34(3,32)33)19-10-11-20(25)21(26)13-19/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,27,31)
InChIKeyYMBNCEFJXLXUMP-UHFFFAOYSA-N
XLogP3.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.46
LogP ≤ 53.83
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

(2R)-N-butyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100562420
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 132732348
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100555339
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 132736489
2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132624979
N-[(4-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 133211876
(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100575833
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100569257
2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132624981
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132748781
(2R)-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100680899
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132675582

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide (CID 133152276) is 2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide?
The InChIKey is YMBNCEFJXLXUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrF2N3O4S/c1-4-5-12-27-23(31)16(2)28(14-17-6-8-18(24)9-7-17)22(30)15-29(34(3,32)33)19-10-11-20(25)21(26)13-19/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,27,31).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide?
2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide has a molecular weight of 560.46 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 133152276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).