2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide

C22H28BrN3O4S — CID 132681653

IUPAC2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C22H28BrN3O4S/c1-16-14-19(10-11-20(16)23)26(31(4,29)30)15-21(27)25(17(2)22(28)24-3)13-12-18-8-6-5-7-9-18/h5-11,14,17H,12-13,15H2,1-4H3,(H,24,28)
InChIKeyLOCGHQUCBKJRBT-UHFFFAOYSA-N
MW510.45 g/mol
LogP2.73
Rot. Bonds9

About 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide

2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide (PubChem CID 132681653) has the molecular formula C22H28BrN3O4S and a molecular weight of 510.45 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
PubChem CID132681653
Molecular FormulaC22H28BrN3O4S
Molecular Weight510.45 g/mol
Exact Mass509.10
IUPAC Name2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C22H28BrN3O4S/c1-16-14-19(10-11-20(16)23)26(31(4,29)30)15-21(27)25(17(2)22(28)24-3)13-12-18-8-6-5-7-9-18/h5-11,14,17H,12-13,15H2,1-4H3,(H,24,28)
InChIKeyLOCGHQUCBKJRBT-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100564963
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100512646
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100722839
2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132629401
2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132670561
N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132727869
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125072870
2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132677734
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide
CID 125095364
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
CID 132677272
N-(2-methylpropyl)-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132719496
(2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532704

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide (CID 132681653) is 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide is CNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The InChIKey is LOCGHQUCBKJRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O4S/c1-16-14-19(10-11-20(16)23)26(31(4,29)30)15-21(27)25(17(2)22(28)24-3)13-12-18-8-6-5-7-9-18/h5-11,14,17H,12-13,15H2,1-4H3,(H,24,28).
What are the key properties of 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide has a molecular weight of 510.45 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide is sourced from PubChem (CID 132681653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).