2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide

C22H28BrN3O4S — CID 132681643

IUPAC2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C22H28BrN3O4S/c1-5-24-22(28)17(3)25(14-18-12-10-16(2)11-13-18)21(27)15-26(31(4,29)30)20-9-7-6-8-19(20)23/h6-13,17H,5,14-15H2,1-4H3,(H,24,28)
InChIKeySZMPWNMWCKRAGN-UHFFFAOYSA-N
MW510.45 g/mol
LogP3.08
Rot. Bonds9

About 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide

2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132681643) has the molecular formula C22H28BrN3O4S and a molecular weight of 510.45 g/mol. Its IUPAC name is 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132681643
Molecular FormulaC22H28BrN3O4S
Molecular Weight510.45 g/mol
Exact Mass509.10
IUPAC Name2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C22H28BrN3O4S/c1-5-24-22(28)17(3)25(14-18-12-10-16(2)11-13-18)21(27)15-26(31(4,29)30)20-9-7-6-8-19(20)23/h6-13,17H,5,14-15H2,1-4H3,(H,24,28)
InChIKeySZMPWNMWCKRAGN-UHFFFAOYSA-N
XLogP3.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132684817
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125045280
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125105437
N-ethyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132674823
2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132681667
2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132675820
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132944713
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194924
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132687227
2-[(4-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132629430
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100506022
2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132673582

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide (CID 132681643) is 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is SZMPWNMWCKRAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O4S/c1-5-24-22(28)17(3)25(14-18-12-10-16(2)11-13-18)21(27)15-26(31(4,29)30)20-9-7-6-8-19(20)23/h6-13,17H,5,14-15H2,1-4H3,(H,24,28).
What are the key properties of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide?
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 510.45 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132681643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).