2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide

C21H26BrN3O4S — CID 132679538

IUPAC2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C21H26BrN3O4S/c1-4-19(21(27)23-2)24(14-16-8-6-5-7-9-16)20(26)15-25(30(3,28)29)18-12-10-17(22)11-13-18/h5-13,19H,4,14-15H2,1-3H3,(H,23,27)
InChIKeyVTUXZFVCKOHFDO-UHFFFAOYSA-N
MW496.43 g/mol
LogP2.77
Rot. Bonds9

About 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide

2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide (PubChem CID 132679538) has the molecular formula C21H26BrN3O4S and a molecular weight of 496.43 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
PubChem CID132679538
Molecular FormulaC21H26BrN3O4S
Molecular Weight496.43 g/mol
Exact Mass495.08
IUPAC Name2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C21H26BrN3O4S/c1-4-19(21(27)23-2)24(14-16-8-6-5-7-9-16)20(26)15-25(30(3,28)29)18-12-10-17(22)11-13-18/h5-13,19H,4,14-15H2,1-3H3,(H,23,27)
InChIKeyVTUXZFVCKOHFDO-UHFFFAOYSA-N
XLogP2.77
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100538820
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide
CID 132735794
2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132676225
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132633200
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132630651
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100630697
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132687242
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100579363
(2R)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100738658
(2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100539770
2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132683806
2-[benzyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132624519

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide (CID 132679538) is 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
The InChIKey is VTUXZFVCKOHFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O4S/c1-4-19(21(27)23-2)24(14-16-8-6-5-7-9-16)20(26)15-25(30(3,28)29)18-12-10-17(22)11-13-18/h5-13,19H,4,14-15H2,1-3H3,(H,23,27).
What are the key properties of 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide has a molecular weight of 496.43 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132679538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).