2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide

C22H27Br2N3O4S — CID 133194924

IUPAC2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C22H27Br2N3O4S/c1-15(2)25-22(29)16(3)26(13-17-9-11-18(23)12-10-17)21(28)14-27(32(4,30)31)20-8-6-5-7-19(20)24/h5-12,15-16H,13-14H2,1-4H3,(H,25,29)
InChIKeyDLNWQLUZRGHBAN-UHFFFAOYSA-N
MW589.35 g/mol
LogP3.92
Rot. Bonds9

About 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide

2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 133194924) has the molecular formula C22H27Br2N3O4S and a molecular weight of 589.35 g/mol. Its IUPAC name is 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID133194924
Molecular FormulaC22H27Br2N3O4S
Molecular Weight589.35 g/mol
Exact Mass587.01
IUPAC Name2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C22H27Br2N3O4S/c1-15(2)25-22(29)16(3)26(13-17-9-11-18(23)12-10-17)21(28)14-27(32(4,30)31)20-8-6-5-7-19(20)24/h5-12,15-16H,13-14H2,1-4H3,(H,25,29)
InChIKeyDLNWQLUZRGHBAN-UHFFFAOYSA-N
XLogP3.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.35
LogP ≤ 53.92
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-propan-2-ylpropanamide
CID 132687227
(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-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100717923
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125047158
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100525490
(2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125072188
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125105437
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125050419
2-[(4-bromophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226543
2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132681667
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132684817
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132681643

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 133194924) is 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is DLNWQLUZRGHBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Br2N3O4S/c1-15(2)25-22(29)16(3)26(13-17-9-11-18(23)12-10-17)21(28)14-27(32(4,30)31)20-8-6-5-7-19(20)24/h5-12,15-16H,13-14H2,1-4H3,(H,25,29).
What are the key properties of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 589.35 g/mol, XLogP of 3.92, 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-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 133194924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).