4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile

C15H20N2O2S — CID 79506980

IUPAC4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile
SMILESCC(C1CC1)N(C)CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O2S/c1-12(14-5-6-14)17(2)9-10-20(18,19)15-7-3-13(11-16)4-8-15/h3-4,7-8,12,14H,5-6,9-10H2,1-2H3
InChIKeyZYERKNZUNQYWRV-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.06
Rot. Bonds6

About 4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile

4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile (PubChem CID 79506980) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile
PubChem CID79506980
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile
SMILESCC(C1CC1)N(C)CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O2S/c1-12(14-5-6-14)17(2)9-10-20(18,19)15-7-3-13(11-16)4-8-15/h3-4,7-8,12,14H,5-6,9-10H2,1-2H3
InChIKeyZYERKNZUNQYWRV-UHFFFAOYSA-N
XLogP2.06
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-[1-cyclopropylethyl(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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile (CID 79506980) is 4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile is CC(C1CC1)N(C)CCS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile?
The InChIKey is ZYERKNZUNQYWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-12(14-5-6-14)17(2)9-10-20(18,19)15-7-3-13(11-16)4-8-15/h3-4,7-8,12,14H,5-6,9-10H2,1-2H3.
What are the key properties of 4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile?
4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile has a molecular weight of 292.40 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 79506980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).