4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide

C12H16N2O3S — CID 114230211

IUPAC4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide
SMILESCN(CCCO)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C12H16N2O3S/c1-14(9-2-10-15)18(16,17)12-5-3-11(4-6-12)7-8-13/h3-6,15H,2,7,9-10H2,1H3
InChIKeyNZROQPJVSVZDTE-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.76
Rot. Bonds6

About 4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide

4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide (PubChem CID 114230211) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide
PubChem CID114230211
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide
SMILESCN(CCCO)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C12H16N2O3S/c1-14(9-2-10-15)18(16,17)12-5-3-11(4-6-12)7-8-13/h3-6,15H,2,7,9-10H2,1H3
InChIKeyNZROQPJVSVZDTE-UHFFFAOYSA-N
XLogP0.76
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
CID 79195632
4-(cyanomethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 79184931
N-(3-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 11287998
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
4-acetyl-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 103731031
N-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide
CID 79185686
4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199767

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide (CID 114230211) is 4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide is CN(CCCO)S(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide?
The InChIKey is NZROQPJVSVZDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-14(9-2-10-15)18(16,17)12-5-3-11(4-6-12)7-8-13/h3-6,15H,2,7,9-10H2,1H3.
What are the key properties of 4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide?
4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 114230211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).