4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide

C14H21N3O2S — CID 79186157

IUPAC4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
SMILESCC(CCN(C)C)NS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H21N3O2S/c1-12(9-11-17(2)3)16-20(18,19)14-6-4-13(5-7-14)8-10-15/h4-7,12,16H,8-9,11H2,1-3H3
InChIKeyNDINZJWFIJUQPO-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.37
Rot. Bonds7

About 4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide

4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide (PubChem CID 79186157) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
PubChem CID79186157
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
SMILESCC(CCN(C)C)NS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H21N3O2S/c1-12(9-11-17(2)3)16-20(18,19)14-6-4-13(5-7-14)8-10-15/h4-7,12,16H,8-9,11H2,1-3H3
InChIKeyNDINZJWFIJUQPO-UHFFFAOYSA-N
XLogP1.37
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 79185646
4-(bromomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
CID 65480832
4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115672028
3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid
CID 79186445
4-(cyanomethyl)-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 79203526
4-(cyanomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide
CID 103080920
4-[[(2S)-butan-2-yl]sulfamoyl]-N-[4-(cyanomethyl)phenyl]benzamide
CID 9260879
4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 103918588
4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
CID 79195632
4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide
CID 79195635
N-[4-(dimethylamino)butan-2-yl]pyridine-3-sulfonamide
CID 71997346
2-(4-propan-2-ylsulfonylphenyl)acetonitrile
CID 82473214

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide (CID 79186157) is 4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide is CC(CCN(C)C)NS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide?
The InChIKey is NDINZJWFIJUQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-12(9-11-17(2)3)16-20(18,19)14-6-4-13(5-7-14)8-10-15/h4-7,12,16H,8-9,11H2,1-3H3.
What are the key properties of 4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide?
4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide has a molecular weight of 295.41 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 79186157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).