2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide

C28H33N3O5S — CID 132683480

IUPAC2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)C(C)C(=O)NC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H33N3O5S/c1-5-36-26-18-12-11-17-25(26)31(37(34,35)24-15-7-6-8-16-24)20-27(32)30(22(3)28(33)29-4)19-23-14-10-9-13-21(23)2/h6-18,22H,5,19-20H2,1-4H3,(H,29,33)
InChIKeyHPJPGMNBHXKWTC-UHFFFAOYSA-N
MW523.66 g/mol
LogP3.75
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132683480) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
PubChem CID132683480
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)C(C)C(=O)NC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H33N3O5S/c1-5-36-26-18-12-11-17-25(26)31(37(34,35)24-15-7-6-8-16-24)20-27(32)30(22(3)28(33)29-4)19-23-14-10-9-13-21(23)2/h6-18,22H,5,19-20H2,1-4H3,(H,29,33)
InChIKeyHPJPGMNBHXKWTC-UHFFFAOYSA-N
XLogP3.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 125043592
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125068111
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132688042
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132742282
(2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 125043606
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 125043868
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125079989
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125097058
2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132637969
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132683486
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132750398
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125101012

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide (CID 132683480) is 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)C(C)C(=O)NC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is HPJPGMNBHXKWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-5-36-26-18-12-11-17-25(26)31(37(34,35)24-15-7-6-8-16-24)20-27(32)30(22(3)28(33)29-4)19-23-14-10-9-13-21(23)2/h6-18,22H,5,19-20H2,1-4H3,(H,29,33).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 523.66 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132683480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).