2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

C26H37N3O5S — CID 132680431

IUPAC2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2C)C(CC)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C26H37N3O5S/c1-7-24(26(31)27-19(3)4)28(17-21-12-10-9-11-20(21)5)25(30)18-29(35(6,32)33)22-13-15-23(16-14-22)34-8-2/h9-16,19,24H,7-8,17-18H2,1-6H3,(H,27,31)
InChIKeyPGMVFXWAQVQCLT-UHFFFAOYSA-N
MW503.67 g/mol
LogP3.49
Rot. Bonds12

About 2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132680431) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is 2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132680431
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC Name2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2C)C(CC)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C26H37N3O5S/c1-7-24(26(31)27-19(3)4)28(17-21-12-10-9-11-20(21)5)25(30)18-29(35(6,32)33)22-13-15-23(16-14-22)34-8-2/h9-16,19,24H,7-8,17-18H2,1-6H3,(H,27,31)
InChIKeyPGMVFXWAQVQCLT-UHFFFAOYSA-N
XLogP3.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132944042
(2S)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100736620
N-cyclohexyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132625918
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682334
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125055504
N-butan-2-yl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132726518
(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 125085154
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100737733
2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132676201
(2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100737555
(2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125055868
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100658417

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132680431) is 2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)C(CC)C(=O)NC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is PGMVFXWAQVQCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-7-24(26(31)27-19(3)4)28(17-21-12-10-9-11-20(21)5)25(30)18-29(35(6,32)33)22-13-15-23(16-14-22)34-8-2/h9-16,19,24H,7-8,17-18H2,1-6H3,(H,27,31).
What are the key properties of 2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 503.67 g/mol, XLogP of 3.49, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132680431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).