2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide

C22H28BrN3O5S — CID 132622991

IUPAC2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C22H28BrN3O5S/c1-5-24-22(28)16(2)25(14-17-6-8-18(23)9-7-17)21(27)15-26(32(4,29)30)19-10-12-20(31-3)13-11-19/h6-13,16H,5,14-15H2,1-4H3,(H,24,28)
InChIKeyAHDOAFLVYONHDU-UHFFFAOYSA-N
MW526.45 g/mol
LogP2.78
Rot. Bonds10

About 2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide

2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide (PubChem CID 132622991) has the molecular formula C22H28BrN3O5S and a molecular weight of 526.45 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
PubChem CID132622991
Molecular FormulaC22H28BrN3O5S
Molecular Weight526.45 g/mol
Exact Mass525.09
IUPAC Name2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C22H28BrN3O5S/c1-5-24-22(28)16(2)25(14-17-6-8-18(23)9-7-17)21(27)15-26(32(4,29)30)19-10-12-20(31-3)13-11-19/h6-13,16H,5,14-15H2,1-4H3,(H,24,28)
InChIKeyAHDOAFLVYONHDU-UHFFFAOYSA-N
XLogP2.78
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132684070
2-[(4-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132633415
2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132678670
2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132944588
2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132676228
2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132624981
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132680660
(2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100649068
2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132676199
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132695482
N-ethyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132688509
N-ethyl-2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132944141

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide (CID 132622991) is 2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide?
The InChIKey is AHDOAFLVYONHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O5S/c1-5-24-22(28)16(2)25(14-17-6-8-18(23)9-7-17)21(27)15-26(32(4,29)30)19-10-12-20(31-3)13-11-19/h6-13,16H,5,14-15H2,1-4H3,(H,24,28).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide?
2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide has a molecular weight of 526.45 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132622991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).