3-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-methylpropyl)propanamide

C16H26N2O3S — CID 113138964

IUPAC3-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(CN(CCC(=O)NCC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C16H26N2O3S/c1-13(2)11-17-16(19)9-10-18(22(4,20)21)12-15-7-5-14(3)6-8-15/h5-8,13H,9-12H2,1-4H3,(H,17,19)
InChIKeyAIISQENFUPTKMG-UHFFFAOYSA-N
MW326.46 g/mol
LogP1.92
Rot. Bonds8

About 3-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-methylpropyl)propanamide

3-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-methylpropyl)propanamide (PubChem CID 113138964) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-methylpropyl)propanamide
PubChem CID113138964
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name3-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(CN(CCC(=O)NCC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C16H26N2O3S/c1-13(2)11-17-16(19)9-10-18(22(4,20)21)12-15-7-5-14(3)6-8-15/h5-8,13H,9-12H2,1-4H3,(H,17,19)
InChIKeyAIISQENFUPTKMG-UHFFFAOYSA-N
XLogP1.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[2-[(4-methylphenyl)methyl-methylsulfonylamino]ethyl]propanamide
CID 113066750
3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide
CID 113139337
N-[(4-methylphenyl)methyl]-3-[(3-methylphenyl)methyl-methylsulfonylamino]propanamide
CID 113138877
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-methylpropyl)acetamide
CID 3969354
N-[2-[(4-methylphenyl)methyl-methylsulfonylamino]ethyl]propanamide
CID 113066748
N-cyclohexyl-3-[(4-methylphenyl)methyl-methylsulfonylamino]propanamide
CID 113138969
2-ethyl-N-[2-[(4-methylphenyl)methyl-methylsulfonylamino]ethyl]butanamide
CID 113066757
3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-propan-2-ylpropanamide
CID 113139464
N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113138968
2-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(2R)-pentan-2-yl]acetamide
CID 100599359
N-(2-methylpropyl)-3-(2,4,6-trimethyl-N-methylsulfonylanilino)propanamide
CID 113143124
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide
CID 125063705

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 3-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-methylpropyl)propanamide (CID 113138964) is 3-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 3-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 3-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-methylpropyl)propanamide is Cc1ccc(CN(CCC(=O)NCC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-methylpropyl)propanamide?
The InChIKey is AIISQENFUPTKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-13(2)11-17-16(19)9-10-18(22(4,20)21)12-15-7-5-14(3)6-8-15/h5-8,13H,9-12H2,1-4H3,(H,17,19).
What are the key properties of 3-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-methylpropyl)propanamide?
3-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-methylpropyl)propanamide has a molecular weight of 326.46 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 113138964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).