2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C26H37N3O4S — CID 132985440

IUPAC2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)C(C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C26H37N3O4S/c1-18(2)15-27-26(31)22(6)28(16-23-11-8-19(3)9-12-23)25(30)17-29(34(7,32)33)24-13-10-20(4)14-21(24)5/h8-14,18,22H,15-17H2,1-7H3,(H,27,31)
InChIKeyQUKXAVLLPQOEPY-UHFFFAOYSA-N
MW487.67 g/mol
LogP3.57
Rot. Bonds10

About 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132985440) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132985440
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)C(C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C26H37N3O4S/c1-18(2)15-27-26(31)22(6)28(16-23-11-8-19(3)9-12-23)25(30)17-29(34(7,32)33)24-13-10-20(4)14-21(24)5/h8-14,18,22H,15-17H2,1-7H3,(H,27,31)
InChIKeyQUKXAVLLPQOEPY-UHFFFAOYSA-N
XLogP3.57
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125069375
2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132741479
(2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125082179
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100732473
2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211652
2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132736547
(2R)-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125081402
2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132675820
(2R)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125081452
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100648670
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132741228
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125068055

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132985440) is 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)C(C)C(=O)NCC(C)C)cc1.
What is the InChIKey of 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is QUKXAVLLPQOEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-18(2)15-27-26(31)22(6)28(16-23-11-8-19(3)9-12-23)25(30)17-29(34(7,32)33)24-13-10-20(4)14-21(24)5/h8-14,18,22H,15-17H2,1-7H3,(H,27,31).
What are the key properties of 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 487.67 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132985440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).