2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide

C24H32BrN3O4S — CID 132735783

IUPAC2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C24H32BrN3O4S/c1-4-6-16-26-24(30)21(5-2)27(17-19-12-8-7-9-13-19)23(29)18-28(33(3,31)32)22-15-11-10-14-20(22)25/h7-15,21H,4-6,16-18H2,1-3H3,(H,26,30)
InChIKeyQOLOZHUTNOEDHD-UHFFFAOYSA-N
MW538.51 g/mol
LogP3.94
Rot. Bonds12

About 2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide

2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide (PubChem CID 132735783) has the molecular formula C24H32BrN3O4S and a molecular weight of 538.51 g/mol. Its IUPAC name is 2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide
PubChem CID132735783
Molecular FormulaC24H32BrN3O4S
Molecular Weight538.51 g/mol
Exact Mass537.13
IUPAC Name2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C24H32BrN3O4S/c1-4-6-16-26-24(30)21(5-2)27(17-19-12-8-7-9-13-19)23(29)18-28(33(3,31)32)22-15-11-10-14-20(22)25/h7-15,21H,4-6,16-18H2,1-3H3,(H,26,30)
InChIKeyQOLOZHUTNOEDHD-UHFFFAOYSA-N
XLogP3.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 53.94
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-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132683804
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100609572
2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132681667
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100566718
(2S)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100581321
2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132986864
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132740034
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132639339
(2S)-2-[(4-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100674525
(2S)-2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100582817
2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132986861
(2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100539027

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide (CID 132735783) is 2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide?
The InChIKey is QOLOZHUTNOEDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN3O4S/c1-4-6-16-26-24(30)21(5-2)27(17-19-12-8-7-9-13-19)23(29)18-28(33(3,31)32)22-15-11-10-14-20(22)25/h7-15,21H,4-6,16-18H2,1-3H3,(H,26,30).
What are the key properties of 2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide?
2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide has a molecular weight of 538.51 g/mol, XLogP of 3.94, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132735783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).