2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide

C26H37N3O5S — CID 132680451

IUPAC2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)C(CC)C(=O)NC)S(C)(=O)=O
InChIInChI=1S/C26H37N3O5S/c1-6-22(26(31)27-4)28(19-21-13-10-12-20(3)18-21)25(30)16-11-17-29(35(5,32)33)23-14-8-9-15-24(23)34-7-2/h8-10,12-15,18,22H,6-7,11,16-17,19H2,1-5H3,(H,27,31)
InChIKeyBFLKCZGUWBEAPG-UHFFFAOYSA-N
MW503.67 g/mol
LogP3.49
Rot. Bonds13

About 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide

2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132680451) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
PubChem CID132680451
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC Name2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)C(CC)C(=O)NC)S(C)(=O)=O
InChIInChI=1S/C26H37N3O5S/c1-6-22(26(31)27-4)28(19-21-13-10-12-20(3)18-21)25(30)16-11-17-29(35(5,32)33)23-14-8-9-15-24(23)34-7-2/h8-10,12-15,18,22H,6-7,11,16-17,19H2,1-5H3,(H,27,31)
InChIKeyBFLKCZGUWBEAPG-UHFFFAOYSA-N
XLogP3.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

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

Analyze 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125055516
(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100541633
2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132677924
4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132631959
(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 125067042
4-(2-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132627208
2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132682625
2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
CID 132944084
(2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651820
2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132682624
2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132678372
(2S)-N-[(2R)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125078373

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide (CID 132680451) is 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)C(CC)C(=O)NC)S(C)(=O)=O.
What is the InChIKey of 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is BFLKCZGUWBEAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-6-22(26(31)27-4)28(19-21-13-10-12-20(3)18-21)25(30)16-11-17-29(35(5,32)33)23-14-8-9-15-24(23)34-7-2/h8-10,12-15,18,22H,6-7,11,16-17,19H2,1-5H3,(H,27,31).
What are the key properties of 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 503.67 g/mol, XLogP of 3.49, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132680451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).