3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide

C16H16N2O2S — CID 42999070

IUPAC3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
SMILESCc1ccccc1C(C)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C16H16N2O2S/c1-12-6-3-4-9-16(12)13(2)18-21(19,20)15-8-5-7-14(10-15)11-17/h3-10,13,18H,1-2H3
InChIKeyYCFNDFBIQHEMAJ-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.91
Rot. Bonds4

About 3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide

3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide (PubChem CID 42999070) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
PubChem CID42999070
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
SMILESCc1ccccc1C(C)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C16H16N2O2S/c1-12-6-3-4-9-16(12)13(2)18-21(19,20)15-8-5-7-14(10-15)11-17/h3-10,13,18H,1-2H3
InChIKeyYCFNDFBIQHEMAJ-UHFFFAOYSA-N
XLogP2.91
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]benzenesulfonamide
CID 7510137
3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 47013218
3-acetyl-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 51169549
N-but-3-en-2-yl-3-cyanobenzenesulfonamide
CID 103750108
methyl 3-[1-(2-methylphenyl)ethylsulfamoyl]benzoate
CID 51335463
3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 42999377
5-cyano-N-[1-(2-methylphenyl)ethyl]thiophene-2-sulfonamide
CID 106267712
3-cyano-N-(1-phenylpropan-2-yl)benzenesulfonamide
CID 63010767
3,4-dimethoxy-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 51169554
4-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 26944548
3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994464
3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854782

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide (CID 42999070) is 3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide is Cc1ccccc1C(C)NS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide?
The InChIKey is YCFNDFBIQHEMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-12-6-3-4-9-16(12)13(2)18-21(19,20)15-8-5-7-14(10-15)11-17/h3-10,13,18H,1-2H3.
What are the key properties of 3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide?
3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide has a molecular weight of 300.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 42999070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).