2-(3-cyanopropylsulfonyl)-N-(2,4-dimethylphenyl)acetamide

C14H18N2O3S — CID 82183116

IUPAC2-(3-cyanopropylsulfonyl)-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CS(=O)(=O)CCCC#N)c(C)c1
InChIInChI=1S/C14H18N2O3S/c1-11-5-6-13(12(2)9-11)16-14(17)10-20(18,19)8-4-3-7-15/h5-6,9H,3-4,8,10H2,1-2H3,(H,16,17)
InChIKeyPFEAETSMSOTXSJ-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.96
Rot. Bonds6

About 2-(3-cyanopropylsulfonyl)-N-(2,4-dimethylphenyl)acetamide

2-(3-cyanopropylsulfonyl)-N-(2,4-dimethylphenyl)acetamide (PubChem CID 82183116) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(3-cyanopropylsulfonyl)-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-cyanopropylsulfonyl)-N-(2,4-dimethylphenyl)acetamide
PubChem CID82183116
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-(3-cyanopropylsulfonyl)-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CS(=O)(=O)CCCC#N)c(C)c1
InChIInChI=1S/C14H18N2O3S/c1-11-5-6-13(12(2)9-11)16-14(17)10-20(18,19)8-4-3-7-15/h5-6,9H,3-4,8,10H2,1-2H3,(H,16,17)
InChIKeyPFEAETSMSOTXSJ-UHFFFAOYSA-N
XLogP1.96
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyanopropylsulfonyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 96694836
2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide
CID 82181488
2-(3-cyanopropylsulfonyl)-N-(2,3-dimethylphenyl)acetamide
CID 82183117
N-(2-chlorophenyl)-2-(3-cyanopropylsulfonyl)acetamide
CID 82531658
2-[(4-chlorophenyl)methylsulfonyl]-N-(2,4-dimethylphenyl)acetamide
CID 17225150
N-(2,4-dimethylphenyl)-3-sulfamoylpropanamide
CID 167944439
2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide
CID 39159152
5-(2,4-dimethylanilino)pentanenitrile
CID 60679541
N-(2,4-dimethylphenyl)-4-methylpentanamide
CID 78775203
3-(benzenesulfonyl)-N-(2,4-dimethylphenyl)propanamide
CID 17310093
N-(2,4-dimethylphenyl)-2-[(3,4-dimethylphenyl)sulfonylamino]acetamide
CID 112996402
2-(2,5-difluorophenyl)sulfonyl-N-(2,4-dimethylphenyl)acetamide
CID 75527725

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanopropylsulfonyl)-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-(3-cyanopropylsulfonyl)-N-(2,4-dimethylphenyl)acetamide (CID 82183116) is 2-(3-cyanopropylsulfonyl)-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-(3-cyanopropylsulfonyl)-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-(3-cyanopropylsulfonyl)-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CS(=O)(=O)CCCC#N)c(C)c1.
What is the InChIKey of 2-(3-cyanopropylsulfonyl)-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is PFEAETSMSOTXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-11-5-6-13(12(2)9-11)16-14(17)10-20(18,19)8-4-3-7-15/h5-6,9H,3-4,8,10H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-cyanopropylsulfonyl)-N-(2,4-dimethylphenyl)acetamide?
2-(3-cyanopropylsulfonyl)-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 294.38 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanopropylsulfonyl)-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 82183116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).