4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide

C14H21N3O2S — CID 79195632

IUPAC4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
SMILESCN(C)CCCN(C)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H21N3O2S/c1-16(2)11-4-12-17(3)20(18,19)14-7-5-13(6-8-14)9-10-15/h5-8H,4,9,11-12H2,1-3H3
InChIKeyMDBDVUMQTXSWNC-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.32
Rot. Bonds7

About 4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide

4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide (PubChem CID 79195632) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
PubChem CID79195632
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
SMILESCN(C)CCCN(C)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H21N3O2S/c1-16(2)11-4-12-17(3)20(18,19)14-7-5-13(6-8-14)9-10-15/h5-8H,4,9,11-12H2,1-3H3
InChIKeyMDBDVUMQTXSWNC-UHFFFAOYSA-N
XLogP1.32
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide
CID 114230211
4-(cyanomethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 79184931
4-(aminomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
CID 55225592
2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid
CID 63694485
2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide
CID 79186471
4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide
CID 79185385
N-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide
CID 79186235
4-(cyanomethyl)-N-cyclobutyl-N-methylbenzenesulfonamide
CID 115672016
4-(cyanomethyl)-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide
CID 79185156
4-(cyanomethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 79184917
N-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide
CID 79185686
N-[3-(dimethylamino)propyl]-N-methyl-4-[1-(methylamino)ethyl]benzenesulfonamide
CID 63700082

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide (CID 79195632) is 4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide is CN(C)CCCN(C)S(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide?
The InChIKey is MDBDVUMQTXSWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-16(2)11-4-12-17(3)20(18,19)14-7-5-13(6-8-14)9-10-15/h5-8H,4,9,11-12H2,1-3H3.
What are the key properties of 4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide?
4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide has a molecular weight of 295.41 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 79195632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).