N-benzyl-N-(2-cyanoethyl)-2,3,5,6-tetramethylbenzenesulfonamide

C20H24N2O2S — CID 23853525

IUPACN-benzyl-N-(2-cyanoethyl)-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N(CCC#N)Cc2ccccc2)c1C
InChIInChI=1S/C20H24N2O2S/c1-15-13-16(2)18(4)20(17(15)3)25(23,24)22(12-8-11-21)14-19-9-6-5-7-10-19/h5-7,9-10,13H,8,12,14H2,1-4H3
InChIKeyODEXLMYRFLXTLW-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.02
Rot. Bonds6

About N-benzyl-N-(2-cyanoethyl)-2,3,5,6-tetramethylbenzenesulfonamide

N-benzyl-N-(2-cyanoethyl)-2,3,5,6-tetramethylbenzenesulfonamide (PubChem CID 23853525) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-benzyl-N-(2-cyanoethyl)-2,3,5,6-tetramethylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-(2-cyanoethyl)-2,3,5,6-tetramethylbenzenesulfonamide
PubChem CID23853525
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC NameN-benzyl-N-(2-cyanoethyl)-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N(CCC#N)Cc2ccccc2)c1C
InChIInChI=1S/C20H24N2O2S/c1-15-13-16(2)18(4)20(17(15)3)25(23,24)22(12-8-11-21)14-19-9-6-5-7-10-19/h5-7,9-10,13H,8,12,14H2,1-4H3
InChIKeyODEXLMYRFLXTLW-UHFFFAOYSA-N
XLogP4.02
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2,3,5,6-tetramethyl-N-phenylbenzenesulfonamide
CID 22202594
N-benzyl-3,3-dichloro-N-(2-cyanoethyl)-2-oxo-1H-indole-5-sulfonamide
CID 15523744
N-(2-cyanoethyl)-N-ethyl-1-phenylmethanesulfonamide
CID 54992479
3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide
CID 106503686
6-amino-N-(2-cyanoethyl)-2,3-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 61139759
3-amino-N-(2-cyanoethyl)-N-ethyl-2,6-dimethylbenzenesulfonamide
CID 61138899
N-benzyl-N-(cyanomethyl)benzenesulfonamide
CID 51258343
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride
CID 120664064
N-(furan-3-ylmethyl)-2,3,5,6-tetramethyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 90583348
N-benzyl-4-cyano-N-propylbenzenesulfonamide
CID 30328624
3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide
CID 106504507

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-cyanoethyl)-2,3,5,6-tetramethylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-(2-cyanoethyl)-2,3,5,6-tetramethylbenzenesulfonamide (CID 23853525) is N-benzyl-N-(2-cyanoethyl)-2,3,5,6-tetramethylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-(2-cyanoethyl)-2,3,5,6-tetramethylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-(2-cyanoethyl)-2,3,5,6-tetramethylbenzenesulfonamide is Cc1cc(C)c(C)c(S(=O)(=O)N(CCC#N)Cc2ccccc2)c1C.
What is the InChIKey of N-benzyl-N-(2-cyanoethyl)-2,3,5,6-tetramethylbenzenesulfonamide?
The InChIKey is ODEXLMYRFLXTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-15-13-16(2)18(4)20(17(15)3)25(23,24)22(12-8-11-21)14-19-9-6-5-7-10-19/h5-7,9-10,13H,8,12,14H2,1-4H3.
What are the key properties of N-benzyl-N-(2-cyanoethyl)-2,3,5,6-tetramethylbenzenesulfonamide?
N-benzyl-N-(2-cyanoethyl)-2,3,5,6-tetramethylbenzenesulfonamide has a molecular weight of 356.49 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-cyanoethyl)-2,3,5,6-tetramethylbenzenesulfonamide is sourced from PubChem (CID 23853525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).