4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile

C14H20N2O2S — CID 79506880

IUPAC4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile
SMILESCCCCN(C)CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O2S/c1-3-4-9-16(2)10-11-19(17,18)14-7-5-13(12-15)6-8-14/h5-8H,3-4,9-11H2,1-2H3
InChIKeyNMHJZJRPHVTOJY-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.06
Rot. Bonds7

About 4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile

4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile (PubChem CID 79506880) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile
PubChem CID79506880
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile
SMILESCCCCN(C)CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O2S/c1-3-4-9-16(2)10-11-19(17,18)14-7-5-13(12-15)6-8-14/h5-8H,3-4,9-11H2,1-2H3
InChIKeyNMHJZJRPHVTOJY-UHFFFAOYSA-N
XLogP2.06
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506486
3-[2-(4-cyanophenyl)sulfonylethyl-methylamino]-N-methylpropanamide
CID 103722462
methyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate
CID 79671266
4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile
CID 79671885
4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506980
4-[2-[butyl(methyl)amino]acetyl]benzonitrile
CID 43227818
N-butyl-4-cyanobenzenesulfonamide
CID 3555489
4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile
CID 102981728
4-methylbenzonitrile;N-methyl-N-propylpropan-1-amine
CID 142886824
4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
CID 146733715
4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile
CID 82938564
N-butyl-4-[(4-cyanophenyl)sulfamoyl]-N-methylbenzamide
CID 109061458

Frequently Asked Questions

What is the IUPAC name of 4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile (CID 79506880) is 4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile is CCCCN(C)CCS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile?
The InChIKey is NMHJZJRPHVTOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-3-4-9-16(2)10-11-19(17,18)14-7-5-13(12-15)6-8-14/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of 4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile?
4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile has a molecular weight of 280.39 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 79506880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).