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

C23H30BrN3O4S — CID 132683804

IUPAC2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C23H30BrN3O4S/c1-4-15-25-23(29)20(5-2)26(16-18-11-7-6-8-12-18)22(28)17-27(32(3,30)31)21-14-10-9-13-19(21)24/h6-14,20H,4-5,15-17H2,1-3H3,(H,25,29)
InChIKeyJAKDYBRNBJQJQP-UHFFFAOYSA-N
MW524.48 g/mol
LogP3.55
Rot. Bonds11

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

2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 132683804) has the molecular formula C23H30BrN3O4S and a molecular weight of 524.48 g/mol. Its IUPAC name is 2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
PubChem CID132683804
Molecular FormulaC23H30BrN3O4S
Molecular Weight524.48 g/mol
Exact Mass523.11
IUPAC Name2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C23H30BrN3O4S/c1-4-15-25-23(29)20(5-2)26(16-18-11-7-6-8-12-18)22(28)17-27(32(3,30)31)21-14-10-9-13-19(21)24/h6-14,20H,4-5,15-17H2,1-3H3,(H,25,29)
InChIKeyJAKDYBRNBJQJQP-UHFFFAOYSA-N
XLogP3.55
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132735783
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
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132639339
(2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100539027
(2S)-2-[benzyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide
CID 100539316
(2S)-2-[benzyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100539164
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132635687
(2R)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100538820
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100586369
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132740034
2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132683806

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide (CID 132683804) is 2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=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-propylbutanamide?
The InChIKey is JAKDYBRNBJQJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O4S/c1-4-15-25-23(29)20(5-2)26(16-18-11-7-6-8-12-18)22(28)17-27(32(3,30)31)21-14-10-9-13-19(21)24/h6-14,20H,4-5,15-17H2,1-3H3,(H,25,29).
What are the key properties of 2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 524.48 g/mol, XLogP of 3.55, 11 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-propylbutanamide is sourced from PubChem (CID 132683804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).