2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide

C31H39N3O5S — CID 132742282

IUPAC2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O5S/c1-7-39-28-20-14-13-19-27(28)34(40(37,38)26-17-9-8-10-18-26)22-29(35)33(21-25-16-12-11-15-23(25)2)24(3)30(36)32-31(4,5)6/h8-20,24H,7,21-22H2,1-6H3,(H,32,36)
InChIKeyWIDLHXUFMPNPOF-UHFFFAOYSA-N
MW565.74 g/mol
LogP4.92
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 132742282) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID132742282
Molecular FormulaC31H39N3O5S
Molecular Weight565.74 g/mol
Exact Mass565.26
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O5S/c1-7-39-28-20-14-13-19-27(28)34(40(37,38)26-17-9-8-10-18-26)22-29(35)33(21-25-16-12-11-15-23(25)2)24(3)30(36)32-31(4,5)6/h8-20,24H,7,21-22H2,1-6H3,(H,32,36)
InChIKeyWIDLHXUFMPNPOF-UHFFFAOYSA-N
XLogP4.92
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide 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

N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132750398
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132683480
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125110576
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125068111
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132688042
N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132746047
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132746043
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125093017
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125079989
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125085608
(2R)-N-tert-butyl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125089922
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125052033

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide (CID 132742282) is 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is WIDLHXUFMPNPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-7-39-28-20-14-13-19-27(28)34(40(37,38)26-17-9-8-10-18-26)22-29(35)33(21-25-16-12-11-15-23(25)2)24(3)30(36)32-31(4,5)6/h8-20,24H,7,21-22H2,1-6H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 565.74 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 132742282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).