2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide

C24H32BrN3O4S — CID 133226470

IUPAC2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C24H32BrN3O4S/c1-6-18(3)26-24(30)19(4)27(15-20-10-12-21(25)13-11-20)23(29)16-28(33(5,31)32)22-9-7-8-17(2)14-22/h7-14,18-19H,6,15-16H2,1-5H3,(H,26,30)
InChIKeyMEKRWUNJPKJFPA-UHFFFAOYSA-N
MW538.51 g/mol
LogP3.86
Rot. Bonds10

About 2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide

2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide (PubChem CID 133226470) has the molecular formula C24H32BrN3O4S and a molecular weight of 538.51 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
PubChem CID133226470
Molecular FormulaC24H32BrN3O4S
Molecular Weight538.51 g/mol
Exact Mass537.13
IUPAC Name2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C24H32BrN3O4S/c1-6-18(3)26-24(30)19(4)27(15-20-10-12-21(25)13-11-20)23(29)16-28(33(5,31)32)22-9-7-8-17(2)14-22/h7-14,18-19H,6,15-16H2,1-5H3,(H,26,30)
InChIKeyMEKRWUNJPKJFPA-UHFFFAOYSA-N
XLogP3.86
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226594
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132735757
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125093368
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125093369
2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132622738
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125097594
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132733199
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125112191
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125112192
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226581
(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125107941
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132740706

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide (CID 133226470) is 2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is MEKRWUNJPKJFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN3O4S/c1-6-18(3)26-24(30)19(4)27(15-20-10-12-21(25)13-11-20)23(29)16-28(33(5,31)32)22-9-7-8-17(2)14-22/h7-14,18-19H,6,15-16H2,1-5H3,(H,26,30).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?
2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 538.51 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 133226470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).