2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C28H32FN3O5S — CID 132625383

IUPAC2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NC)S(C)(=O)=O
InChIInChI=1S/C28H32FN3O5S/c1-4-37-26-13-9-8-12-24(26)32(38(3,35)36)20-27(33)31(19-22-14-16-23(29)17-15-22)25(28(34)30-2)18-21-10-6-5-7-11-21/h5-17,25H,4,18-20H2,1-3H3,(H,30,34)
InChIKeyURLKKOQVDJEBBN-UHFFFAOYSA-N
MW541.65 g/mol
LogP3.38
Rot. Bonds12

About 2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132625383) has the molecular formula C28H32FN3O5S and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132625383
Molecular FormulaC28H32FN3O5S
Molecular Weight541.65 g/mol
Exact Mass541.20
IUPAC Name2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NC)S(C)(=O)=O
InChIInChI=1S/C28H32FN3O5S/c1-4-37-26-13-9-8-12-24(26)32(38(3,35)36)20-27(33)31(19-22-14-16-23(29)17-15-22)25(28(34)30-2)18-21-10-6-5-7-11-21/h5-17,25H,4,18-20H2,1-3H3,(H,30,34)
InChIKeyURLKKOQVDJEBBN-UHFFFAOYSA-N
XLogP3.38
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133234291
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125053938
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100683871
(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125050761
2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192118
2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132622844
4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 132632577
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125093433
2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 132676411
(2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 125066222
4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100517004
(2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100658771

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132625383) is 2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NC)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is URLKKOQVDJEBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O5S/c1-4-37-26-13-9-8-12-24(26)32(38(3,35)36)20-27(33)31(19-22-14-16-23(29)17-15-22)25(28(34)30-2)18-21-10-6-5-7-11-21/h5-17,25H,4,18-20H2,1-3H3,(H,30,34).
What are the key properties of 2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 541.65 g/mol, XLogP of 3.38, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132625383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).