4-(cyanomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide

C14H20N2O3S — CID 79387338

IUPAC4-(cyanomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
SMILESCCN(CC(C)(C)O)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H20N2O3S/c1-4-16(11-14(2,3)17)20(18,19)13-7-5-12(6-8-13)9-10-15/h5-8,17H,4,9,11H2,1-3H3
InChIKeyCXRDGSULLXXYLN-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.53
Rot. Bonds6

About 4-(cyanomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide

4-(cyanomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide (PubChem CID 79387338) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
PubChem CID79387338
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name4-(cyanomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
SMILESCCN(CC(C)(C)O)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H20N2O3S/c1-4-16(11-14(2,3)17)20(18,19)13-7-5-12(6-8-13)9-10-15/h5-8,17H,4,9,11H2,1-3H3
InChIKeyCXRDGSULLXXYLN-UHFFFAOYSA-N
XLogP1.53
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide
CID 113248044
ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate
CID 79186503
4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide
CID 79376789
methyl 4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 79378667
3-amino-N,4-diethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79382428
N-[4-(cyanomethyl)phenyl]-2-[ethyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100798669
2-[benzenesulfonyl(ethyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100798933
1-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)methanesulfonamide
CID 79387334
2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79382438
4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzenesulfonamide
CID 81438560
2-[(2-amino-2-oxoethyl)-[4-(cyanomethyl)phenyl]sulfonylamino]acetic acid
CID 107435746
N,N-diethyl-4-(ethylaminomethyl)benzenesulfonamide
CID 28715770

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide (CID 79387338) is 4-(cyanomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide is CCN(CC(C)(C)O)S(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide?
The InChIKey is CXRDGSULLXXYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-4-16(11-14(2,3)17)20(18,19)13-7-5-12(6-8-13)9-10-15/h5-8,17H,4,9,11H2,1-3H3.
What are the key properties of 4-(cyanomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide?
4-(cyanomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide has a molecular weight of 296.39 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 79387338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).