2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide

C17H16N2O3S — CID 39159153

IUPAC2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2C#N)cc1
InChIInChI=1S/C17H16N2O3S/c1-13-6-8-16(9-7-13)19-17(20)12-23(21,22)11-15-5-3-2-4-14(15)10-18/h2-9H,11-12H2,1H3,(H,19,20)
InChIKeySQZLWJWBKOHIIO-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.42
Rot. Bonds5

About 2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide

2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide (PubChem CID 39159153) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
PubChem CID39159153
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2C#N)cc1
InChIInChI=1S/C17H16N2O3S/c1-13-6-8-16(9-7-13)19-17(20)12-23(21,22)11-15-5-3-2-4-14(15)10-18/h2-9H,11-12H2,1H3,(H,19,20)
InChIKeySQZLWJWBKOHIIO-UHFFFAOYSA-N
XLogP2.42
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyanophenyl)-N-(4-methylphenyl)acetamide
CID 134694438
2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide
CID 39159152
2-[(2-cyanophenyl)methylsulfonyl]-N-(2-ethoxyphenyl)acetamide
CID 1412164
N-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide
CID 82177601
N-(4-methoxyphenyl)-2-[(2-methylphenyl)methylsulfonyl]acetamide
CID 7731124
tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate
CID 116688160
2-[(2-cyanophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)acetamide
CID 94804302
2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetate
CID 6986822
3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731250
[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2462072
2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
CID 7731168
3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64915535

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide (CID 39159153) is 2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2C#N)cc1.
What is the InChIKey of 2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide?
The InChIKey is SQZLWJWBKOHIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-13-6-8-16(9-7-13)19-17(20)12-23(21,22)11-15-5-3-2-4-14(15)10-18/h2-9H,11-12H2,1H3,(H,19,20).
What are the key properties of 2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide?
2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide has a molecular weight of 328.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 39159153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).