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

C22H29N3O5S — CID 132674229

IUPAC2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC)S(C)(=O)=O)cc1
InChIInChI=1S/C22H29N3O5S/c1-5-30-20-13-11-19(12-14-20)25(31(4,28)29)16-21(26)24(17(2)22(27)23-3)15-18-9-7-6-8-10-18/h6-14,17H,5,15-16H2,1-4H3,(H,23,27)
InChIKeyPNWWRUJGYSTVKD-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.01
Rot. Bonds10

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

2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 132674229) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
PubChem CID132674229
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC)S(C)(=O)=O)cc1
InChIInChI=1S/C22H29N3O5S/c1-5-30-20-13-11-19(12-14-20)25(31(4,28)29)16-21(26)24(17(2)22(27)23-3)15-18-9-7-6-8-10-18/h6-14,17H,5,15-16H2,1-4H3,(H,23,27)
InChIKeyPNWWRUJGYSTVKD-UHFFFAOYSA-N
XLogP2.01
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100563625
(2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100649068
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 125043893
2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132987057
2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132676225
(2S)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100638099
(2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100651197
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132633394
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 125043895
2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide
CID 132683466
2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132685644
2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132682482

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide (CID 132674229) is 2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is PNWWRUJGYSTVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-5-30-20-13-11-19(12-14-20)25(31(4,28)29)16-21(26)24(17(2)22(27)23-3)15-18-9-7-6-8-10-18/h6-14,17H,5,15-16H2,1-4H3,(H,23,27).
What are the key properties of 2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 447.56 g/mol, XLogP of 2.01, 10 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-methylpropanamide is sourced from PubChem (CID 132674229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).