2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

C41H43N3O5S — CID 132646576

IUPAC2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C41H43N3O5S/c1-4-26-42-41(46)39(28-33-13-7-5-8-14-33)43(29-34-15-11-12-32(3)27-34)40(45)30-44(50(47,48)38-24-18-31(2)19-25-38)35-20-22-37(23-21-35)49-36-16-9-6-10-17-36/h5-25,27,39H,4,26,28-30H2,1-3H3,(H,42,46)
InChIKeyRQJHMZUCGIASEH-UHFFFAOYSA-N
MW689.88 g/mol
LogP7.46
Rot. Bonds15

About 2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132646576) has the molecular formula C41H43N3O5S and a molecular weight of 689.88 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132646576
Molecular FormulaC41H43N3O5S
Molecular Weight689.88 g/mol
Exact Mass689.29
IUPAC Name2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C41H43N3O5S/c1-4-26-42-41(46)39(28-33-13-7-5-8-14-33)43(29-34-15-11-12-32(3)27-34)40(45)30-44(50(47,48)38-24-18-31(2)19-25-38)35-20-22-37(23-21-35)49-36-16-9-6-10-17-36/h5-25,27,39H,4,26,28-30H2,1-3H3,(H,42,46)
InChIKeyRQJHMZUCGIASEH-UHFFFAOYSA-N
XLogP7.46
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.88
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-methyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100681145
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132641023
(2R)-N-butyl-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100592881
(2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide
CID 100610135
2-[benzyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132635164
(2S)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746537
2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132637629
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147344
2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132642391
2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132643194
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132635140
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100695755

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132646576) is 2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is RQJHMZUCGIASEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N3O5S/c1-4-26-42-41(46)39(28-33-13-7-5-8-14-33)43(29-34-15-11-12-32(3)27-34)40(45)30-44(50(47,48)38-24-18-31(2)19-25-38)35-20-22-37(23-21-35)49-36-16-9-6-10-17-36/h5-25,27,39H,4,26,28-30H2,1-3H3,(H,42,46).
What are the key properties of 2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 689.88 g/mol, XLogP of 7.46, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132646576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).