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

C26H36BrN3O4S — CID 132742480

IUPAC2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C26H36BrN3O4S/c1-6-8-15-28-26(32)24(7-2)29(17-21-12-10-9-11-19(21)3)25(31)18-30(35(5,33)34)22-13-14-23(27)20(4)16-22/h9-14,16,24H,6-8,15,17-18H2,1-5H3,(H,28,32)
InChIKeyYJAWWQACZREWLA-UHFFFAOYSA-N
MW566.56 g/mol
LogP4.56
Rot. Bonds12

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

2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132742480) has the molecular formula C26H36BrN3O4S and a molecular weight of 566.56 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide
PubChem CID132742480
Molecular FormulaC26H36BrN3O4S
Molecular Weight566.56 g/mol
Exact Mass565.16
IUPAC Name2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C26H36BrN3O4S/c1-6-8-15-28-26(32)24(7-2)29(17-21-12-10-9-11-19(21)3)25(31)18-30(35(5,33)34)22-13-14-23(27)20(4)16-22/h9-14,16,24H,6-8,15,17-18H2,1-5H3,(H,28,32)
InChIKeyYJAWWQACZREWLA-UHFFFAOYSA-N
XLogP4.56
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 54.56
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-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132739153
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100737733
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100567684
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 133151643
N-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132986878
N-butyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 132736359
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
(2S)-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100545392
2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132943632
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132689164
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132679012

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide (CID 132742480) is 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)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-butylbutanamide?
The InChIKey is YJAWWQACZREWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrN3O4S/c1-6-8-15-28-26(32)24(7-2)29(17-21-12-10-9-11-19(21)3)25(31)18-30(35(5,33)34)22-13-14-23(27)20(4)16-22/h9-14,16,24H,6-8,15,17-18H2,1-5H3,(H,28,32).
What are the key properties of 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide?
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 566.56 g/mol, XLogP of 4.56, 12 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-butylbutanamide is sourced from PubChem (CID 132742480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).