2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide

C23H31N3O5S — CID 132676225

IUPAC2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2)C(CC)C(=O)NC)S(C)(=O)=O)cc1
InChIInChI=1S/C23H31N3O5S/c1-5-21(23(28)24-3)25(16-18-10-8-7-9-11-18)22(27)17-26(32(4,29)30)19-12-14-20(15-13-19)31-6-2/h7-15,21H,5-6,16-17H2,1-4H3,(H,24,28)
InChIKeyJATKXTSSQPXIAJ-UHFFFAOYSA-N
MW461.58 g/mol
LogP2.40
Rot. Bonds11

About 2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide

2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide (PubChem CID 132676225) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
PubChem CID132676225
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2)C(CC)C(=O)NC)S(C)(=O)=O)cc1
InChIInChI=1S/C23H31N3O5S/c1-5-21(23(28)24-3)25(16-18-10-8-7-9-11-18)22(27)17-26(32(4,29)30)19-12-14-20(15-13-19)31-6-2/h7-15,21H,5-6,16-17H2,1-4H3,(H,24,28)
InChIKeyJATKXTSSQPXIAJ-UHFFFAOYSA-N
XLogP2.40
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132674229
2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132944042
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132679538
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 125066463
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125054083
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 132632951
(2S)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100694727
(2R)-2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100581489
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-methylbutanamide
CID 132691515
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559393
2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylbutanamide
CID 132690452
(2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylbutanamide
CID 100560887

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide (CID 132676225) is 2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2)C(CC)C(=O)NC)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
The InChIKey is JATKXTSSQPXIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-5-21(23(28)24-3)25(16-18-10-8-7-9-11-18)22(27)17-26(32(4,29)30)19-12-14-20(15-13-19)31-6-2/h7-15,21H,5-6,16-17H2,1-4H3,(H,24,28).
What are the key properties of 2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide has a molecular weight of 461.58 g/mol, XLogP of 2.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132676225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).