2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C35H39N3O5S — CID 132637969

IUPAC2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)C(Cc1ccccc1)C(=O)NC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H39N3O5S/c1-5-43-33-18-12-11-17-31(33)38(44(41,42)30-21-19-26(2)20-22-30)25-34(39)37(24-29-16-10-9-13-27(29)3)32(35(40)36-4)23-28-14-7-6-8-15-28/h6-22,32H,5,23-25H2,1-4H3,(H,36,40)
InChIKeyCOKOOROGPAARSK-UHFFFAOYSA-N
MW613.78 g/mol
LogP5.28
Rot. Bonds13

About 2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132637969) has the molecular formula C35H39N3O5S and a molecular weight of 613.78 g/mol. Its IUPAC name is 2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132637969
Molecular FormulaC35H39N3O5S
Molecular Weight613.78 g/mol
Exact Mass613.26
IUPAC Name2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)C(Cc1ccccc1)C(=O)NC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H39N3O5S/c1-5-43-33-18-12-11-17-31(33)38(44(41,42)30-21-19-26(2)20-22-30)25-34(39)37(24-29-16-10-9-13-27(29)3)32(35(40)36-4)23-28-14-7-6-8-15-28/h6-22,32H,5,23-25H2,1-4H3,(H,36,40)
InChIKeyCOKOOROGPAARSK-UHFFFAOYSA-N
XLogP5.28
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125108544
N-butan-2-yl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227161
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100683871
(2S)-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100667528
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125110576
(2R)-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100672269
(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125053935
(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125050761
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100666443
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132683480
(2S)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744337
N-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258078

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132637969) is 2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)C(Cc1ccccc1)C(=O)NC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is COKOOROGPAARSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O5S/c1-5-43-33-18-12-11-17-31(33)38(44(41,42)30-21-19-26(2)20-22-30)25-34(39)37(24-29-16-10-9-13-27(29)3)32(35(40)36-4)23-28-14-7-6-8-15-28/h6-22,32H,5,23-25H2,1-4H3,(H,36,40).
What are the key properties of 2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 613.78 g/mol, XLogP of 5.28, 13 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-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132637969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).