3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile

C13H18N2O2S — CID 65092958

IUPAC3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile
SMILESCCS(=O)(=O)CCCN(C)c1cccc(C#N)c1
InChIInChI=1S/C13H18N2O2S/c1-3-18(16,17)9-5-8-15(2)13-7-4-6-12(10-13)11-14/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyYYMHQCXNLPECGU-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.82
Rot. Bonds6

About 3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile

3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile (PubChem CID 65092958) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile
PubChem CID65092958
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile
SMILESCCS(=O)(=O)CCCN(C)c1cccc(C#N)c1
InChIInChI=1S/C13H18N2O2S/c1-3-18(16,17)9-5-8-15(2)13-7-4-6-12(10-13)11-14/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyYYMHQCXNLPECGU-UHFFFAOYSA-N
XLogP1.82
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl-[3-(propylamino)propyl]amino]benzonitrile
CID 62982409
3-[methyl(4-phenylbutyl)amino]benzonitrile
CID 114333608
3-[3-(2-methoxyethoxy)propyl-methylamino]benzonitrile
CID 103409785
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
4-[butyl(methyl)amino]-N-(3-cyanophenyl)-N-methylbenzamide
CID 52822955
3-[methyl(methylsulfanyl)amino]benzonitrile
CID 146320456
methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate
CID 62980861
3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile
CID 65161053
1-cyano-3-[methyl(methylsulfamoyl)amino]benzene
CID 114807862
3-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzonitrile
CID 103002508
3-(3-cyano-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79624294
N-(3-cyanophenyl)-2-(3-phenylpropylsulfonyl)-N-propan-2-ylacetamide
CID 60615525

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile?
The IUPAC name of 3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile (CID 65092958) is 3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile.
What is the SMILES notation for 3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile?
The canonical SMILES for 3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile is CCS(=O)(=O)CCCN(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile?
The InChIKey is YYMHQCXNLPECGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-18(16,17)9-5-8-15(2)13-7-4-6-12(10-13)11-14/h4,6-7,10H,3,5,8-9H2,1-2H3.
What are the key properties of 3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile?
3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile has a molecular weight of 266.37 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile is sourced from PubChem (CID 65092958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).