2-(2-cyanoethylsulfonyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide

C15H20N2O3S — CID 96694733

IUPAC2-(2-cyanoethylsulfonyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
SMILESCc1cccc(C(C)C)c1NC(=O)CS(=O)(=O)CCC#N
InChIInChI=1S/C15H20N2O3S/c1-11(2)13-7-4-6-12(3)15(13)17-14(18)10-21(19,20)9-5-8-16/h4,6-7,11H,5,9-10H2,1-3H3,(H,17,18)
InChIKeyMBGZGEJHEDRGAL-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.39
Rot. Bonds6

About 2-(2-cyanoethylsulfonyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide

2-(2-cyanoethylsulfonyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide (PubChem CID 96694733) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-(2-cyanoethylsulfonyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(2-cyanoethylsulfonyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
PubChem CID96694733
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-(2-cyanoethylsulfonyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
SMILESCc1cccc(C(C)C)c1NC(=O)CS(=O)(=O)CCC#N
InChIInChI=1S/C15H20N2O3S/c1-11(2)13-7-4-6-12(3)15(13)17-14(18)10-21(19,20)9-5-8-16/h4,6-7,11H,5,9-10H2,1-3H3,(H,17,18)
InChIKeyMBGZGEJHEDRGAL-UHFFFAOYSA-N
XLogP2.39
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 3634082
2-(4-methylphenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 78761169
2-(3-cyanopropylsulfonyl)-N-(2,3-dimethylphenyl)acetamide
CID 82183117
N-(2-methyl-6-propan-2-ylphenyl)-2-sulfanylacetamide
CID 715390
N-(4-cyanophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
CID 108954616
2-(methylamino)-N-(2-methyl-6-propan-2-ylphenyl)acetamide;hydrochloride
CID 119674500
2-(2-aminoethylsulfonyl)-N-(2,6-dimethylphenyl)acetamide
CID 82179953
2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 86989584
2-[methyl(methylsulfonyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 30464682
3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide
CID 28942450
4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid
CID 9154947
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethylsulfonyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-(2-cyanoethylsulfonyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide (CID 96694733) is 2-(2-cyanoethylsulfonyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-(2-cyanoethylsulfonyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-(2-cyanoethylsulfonyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide is Cc1cccc(C(C)C)c1NC(=O)CS(=O)(=O)CCC#N.
What is the InChIKey of 2-(2-cyanoethylsulfonyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The InChIKey is MBGZGEJHEDRGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-11(2)13-7-4-6-12(3)15(13)17-14(18)10-21(19,20)9-5-8-16/h4,6-7,11H,5,9-10H2,1-3H3,(H,17,18).
What are the key properties of 2-(2-cyanoethylsulfonyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
2-(2-cyanoethylsulfonyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide has a molecular weight of 308.40 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethylsulfonyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 96694733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).