2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide

C32H41N3O5S — CID 132745435

IUPAC2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NCC(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H41N3O5S/c1-6-40-29-16-18-30(19-17-29)41(38,39)35(28-14-12-25(4)13-15-28)23-31(36)34(21-20-27-10-8-7-9-11-27)26(5)32(37)33-22-24(2)3/h7-19,24,26H,6,20-23H2,1-5H3,(H,33,37)
InChIKeyCKKCXTXFDJFSGP-UHFFFAOYSA-N
MW579.76 g/mol
LogP4.82
Rot. Bonds14

About 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide

2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide (PubChem CID 132745435) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
PubChem CID132745435
Molecular FormulaC32H41N3O5S
Molecular Weight579.76 g/mol
Exact Mass579.28
IUPAC Name2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NCC(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H41N3O5S/c1-6-40-29-16-18-30(19-17-29)41(38,39)35(28-14-12-25(4)13-15-28)23-31(36)34(21-20-27-10-8-7-9-11-27)26(5)32(37)33-22-24(2)3/h7-19,24,26H,6,20-23H2,1-5H3,(H,33,37)
InChIKeyCKKCXTXFDJFSGP-UHFFFAOYSA-N
XLogP4.82
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.76
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide with MolForge

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Related Compounds

(2S)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100531418
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 125073366
2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132685721
2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132734950
(2R)-2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 125066574
(2R)-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 125080493
(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125059508
(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532996
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132688109
N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132742194
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125082872
2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132741515

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide (CID 132745435) is 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NCC(C)C)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide?
The InChIKey is CKKCXTXFDJFSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-6-40-29-16-18-30(19-17-29)41(38,39)35(28-14-12-25(4)13-15-28)23-31(36)34(21-20-27-10-8-7-9-11-27)26(5)32(37)33-22-24(2)3/h7-19,24,26H,6,20-23H2,1-5H3,(H,33,37).
What are the key properties of 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide?
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide has a molecular weight of 579.76 g/mol, XLogP of 4.82, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132745435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).