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

C23H29BrClN3O4S — CID 132740706

IUPAC2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C23H29BrClN3O4S/c1-5-16(2)26-23(30)17(3)27(14-18-9-11-20(25)12-10-18)22(29)15-28(33(4,31)32)21-8-6-7-19(24)13-21/h6-13,16-17H,5,14-15H2,1-4H3,(H,26,30)
InChIKeyYHLWCMVTNTVMDG-UHFFFAOYSA-N
MW558.93 g/mol
LogP4.20
Rot. Bonds10

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

2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide (PubChem CID 132740706) has the molecular formula C23H29BrClN3O4S and a molecular weight of 558.93 g/mol. Its IUPAC name is 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
PubChem CID132740706
Molecular FormulaC23H29BrClN3O4S
Molecular Weight558.93 g/mol
Exact Mass557.08
IUPAC Name2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C23H29BrClN3O4S/c1-5-16(2)26-23(30)17(3)27(14-18-9-11-20(25)12-10-18)22(29)15-28(33(4,31)32)21-8-6-7-19(24)13-21/h6-13,16-17H,5,14-15H2,1-4H3,(H,26,30)
InChIKeyYHLWCMVTNTVMDG-UHFFFAOYSA-N
XLogP4.20
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.93
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100561381
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125102596
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 125094260
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132735757
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125074981
2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226470
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100561263
2-[(4-bromophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226594
(2S)-2-[benzyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125071193
(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
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125091579

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide (CID 132740706) is 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is YHLWCMVTNTVMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrClN3O4S/c1-5-16(2)26-23(30)17(3)27(14-18-9-11-20(25)12-10-18)22(29)15-28(33(4,31)32)21-8-6-7-19(24)13-21/h6-13,16-17H,5,14-15H2,1-4H3,(H,26,30).
What are the key properties of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 558.93 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 132740706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).