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

C25H34BrN3O4S — CID 132739153

IUPAC2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C25H34BrN3O4S/c1-6-7-14-27-25(31)20(4)28(16-21-11-9-8-10-18(21)2)24(30)17-29(34(5,32)33)22-12-13-23(26)19(3)15-22/h8-13,15,20H,6-7,14,16-17H2,1-5H3,(H,27,31)
InChIKeyIAONJJUKGCZFKE-UHFFFAOYSA-N
MW552.54 g/mol
LogP4.17
Rot. Bonds11

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

2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide (PubChem CID 132739153) has the molecular formula C25H34BrN3O4S and a molecular weight of 552.54 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
PubChem CID132739153
Molecular FormulaC25H34BrN3O4S
Molecular Weight552.54 g/mol
Exact Mass551.15
IUPAC Name2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C25H34BrN3O4S/c1-6-7-14-27-25(31)20(4)28(16-21-11-9-8-10-18(21)2)24(30)17-29(34(5,32)33)22-12-13-23(26)19(3)15-22/h8-13,15,20H,6-7,14,16-17H2,1-5H3,(H,27,31)
InChIKeyIAONJJUKGCZFKE-UHFFFAOYSA-N
XLogP4.17
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.54
LogP ≤ 54.17
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-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 133151643
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132742480
N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132723351
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132751841
(2R)-N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100560388
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100737733
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132944669
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132681647
(2S)-2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100564963
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100526650
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132635693
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100602900

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide (CID 132739153) is 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is IAONJJUKGCZFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN3O4S/c1-6-7-14-27-25(31)20(4)28(16-21-11-9-8-10-18(21)2)24(30)17-29(34(5,32)33)22-12-13-23(26)19(3)15-22/h8-13,15,20H,6-7,14,16-17H2,1-5H3,(H,27,31).
What are the key properties of 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide?
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 552.54 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132739153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).