N-(2-cyanoethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide

C14H20N2O2S — CID 3702702

IUPACN-(2-cyanoethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC#N)c(C)c1C
InChIInChI=1S/C14H20N2O2S/c1-9-10(2)12(4)14(13(5)11(9)3)19(17,18)16-8-6-7-15/h16H,6,8H2,1-5H3
InChIKeyAOQHCFAKRFRFBA-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.42
Rot. Bonds4

About N-(2-cyanoethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide

N-(2-cyanoethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 3702702) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID3702702
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-(2-cyanoethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC#N)c(C)c1C
InChIInChI=1S/C14H20N2O2S/c1-9-10(2)12(4)14(13(5)11(9)3)19(17,18)16-8-6-7-15/h16H,6,8H2,1-5H3
InChIKeyAOQHCFAKRFRFBA-UHFFFAOYSA-N
XLogP2.42
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5,6-pentamethyl-N-nonylbenzenesulfonamide
CID 19681388
2,3,4,5,6-pentamethyl-N-octylbenzenesulfonamide
CID 19681352
N-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 120583696
N-[3-(dimethylamino)propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 2804483
N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 55023407
4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid
CID 43091508
2,3,4,5,6-pentamethyl-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide
CID 99809501
3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8800325
5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid
CID 55102481
2-cyanoethylsulfamoylcarbamic acid
CID 87491774
3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid
CID 119176966
1-N,2-N,3-N-tris(6-cyanohexyl)benzene-1,2,3-trisulfonamide
CID 161168550

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 3702702) is N-(2-cyanoethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)NCCC#N)c(C)c1C.
What is the InChIKey of N-(2-cyanoethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is AOQHCFAKRFRFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-9-10(2)12(4)14(13(5)11(9)3)19(17,18)16-8-6-7-15/h16H,6,8H2,1-5H3.
What are the key properties of N-(2-cyanoethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-(2-cyanoethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 280.39 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 3702702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).