N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide

C17H16N2O3S2 — CID 75467241

IUPACN-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccccc2SCCC#N)cc1
InChIInChI=1S/C17H16N2O3S2/c1-24(21,22)14-9-7-13(8-10-14)17(20)19-15-5-2-3-6-16(15)23-12-4-11-18/h2-3,5-10H,4,12H2,1H3,(H,19,20)
InChIKeyXUXIUFMAEZMUJB-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.35
Rot. Bonds6

About N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide

N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide (PubChem CID 75467241) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide
PubChem CID75467241
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC NameN-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccccc2SCCC#N)cc1
InChIInChI=1S/C17H16N2O3S2/c1-24(21,22)14-9-7-13(8-10-14)17(20)19-15-5-2-3-6-16(15)23-12-4-11-18/h2-3,5-10H,4,12H2,1H3,(H,19,20)
InChIKeyXUXIUFMAEZMUJB-UHFFFAOYSA-N
XLogP3.35
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide
CID 99840514
5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide
CID 75467297
N-[2-(2-cyanoethylsulfanyl)phenyl]-5-nitrothiophene-2-carboxamide
CID 4259217
N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide
CID 75467270
N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide
CID 75467236
2-(3-acetylphenoxy)-N-[2-(2-cyanoethylsulfanyl)phenyl]acetamide
CID 75467334
(2S)-N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 97309349
4-methylsulfonyl-N-(2-phenoxyphenyl)benzamide
CID 7267210
4-methylsulfonyl-N-[2-(3,3,3-trifluoropropyl)phenyl]benzamide
CID 167869776
(E)-N-[2-(2-cyanoethylsulfanyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 75467330
4-(prop-2-enylsulfamoyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 55554211
(1R,2S,4S)-N-[2-(2-cyanoethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98160591

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide (CID 75467241) is N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)Nc2ccccc2SCCC#N)cc1.
What is the InChIKey of N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide?
The InChIKey is XUXIUFMAEZMUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-24(21,22)14-9-7-13(8-10-14)17(20)19-15-5-2-3-6-16(15)23-12-4-11-18/h2-3,5-10H,4,12H2,1H3,(H,19,20).
What are the key properties of N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide?
N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide has a molecular weight of 360.46 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 75467241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).