4-(1-aminoethyl)-3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile;dihydrochloride

C18H23Cl2N3O3S — CID 88536248

IUPAC4-(1-aminoethyl)-3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile;dihydrochloride
SMILESCCOc1c(C(C)N)cc(C)c(C#N)c1-c1cncc(S(C)(=O)=O)c1.Cl.Cl
InChIInChI=1S/C18H21N3O3S.2ClH/c1-5-24-18-15(12(3)20)6-11(2)16(8-19)17(18)13-7-14(10-21-9-13)25(4,22)23;;/h6-7,9-10,12H,5,20H2,1-4H3;2*1H
InChIKeyFKARDCDWNSFNED-UHFFFAOYSA-N
MW432.37 g/mol
LogP3.59
Rot. Bonds5

About 4-(1-aminoethyl)-3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile;dihydrochloride

4-(1-aminoethyl)-3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile;dihydrochloride (PubChem CID 88536248) has the molecular formula C18H23Cl2N3O3S and a molecular weight of 432.37 g/mol. Its IUPAC name is 4-(1-aminoethyl)-3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-(1-aminoethyl)-3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile;dihydrochloride
PubChem CID88536248
Molecular FormulaC18H23Cl2N3O3S
Molecular Weight432.37 g/mol
Exact Mass431.08
IUPAC Name4-(1-aminoethyl)-3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile;dihydrochloride
SMILESCCOc1c(C(C)N)cc(C)c(C#N)c1-c1cncc(S(C)(=O)=O)c1.Cl.Cl
InChIInChI=1S/C18H21N3O3S.2ClH/c1-5-24-18-15(12(3)20)6-11(2)16(8-19)17(18)13-7-14(10-21-9-13)25(4,22)23;;/h6-7,9-10,12H,5,20H2,1-4H3;2*1H
InChIKeyFKARDCDWNSFNED-UHFFFAOYSA-N
XLogP3.59
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(1-aminoethyl)-3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile;dihydrochloride 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

5-[2-(4-Fluorophenyl)-4-methylsulfonyl-6-prop-2-enoxyphenyl]pyridine-3-carbonitrile
CID 67579691
5-[2-Ethoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile
CID 67580168
5-[2-Butoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile
CID 67580306
5-[2-(4-Fluorophenyl)-6-(3-methylbut-2-enoxy)-4-methylsulfonylphenyl]pyridine-3-carbonitrile
CID 67580386
5-[2-(4-Fluorophenyl)-6-hexoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile
CID 67580916
5-[2-Butoxy-6-(3-fluoro-4-methoxyphenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile
CID 67581003
1-[5-Chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine
CID 88536214
N-((5-(4-cyano-3-ethoxyphenyl)pyridin-3-yl)methyl)ethane sulfonamide
CID 49819974
N-[1-[5-(4-cyano-3-methoxyphenyl)-3-pyridinyl]ethyl]ethanesulfonamide
CID 49819975
N-((5-(4-cyano-2-methoxyphenyl)pyridin-3-yl)(cyclopropyl)methyl)ethanesulfonamide
CID 49820124
5-[2-(4-Butoxyphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile
CID 67579686
5-[2-(3,4-Dimethylphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile
CID 67579703

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile;dihydrochloride?
The IUPAC name of 4-(1-aminoethyl)-3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile;dihydrochloride (CID 88536248) is 4-(1-aminoethyl)-3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile;dihydrochloride.
What is the SMILES notation for 4-(1-aminoethyl)-3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile;dihydrochloride?
The canonical SMILES for 4-(1-aminoethyl)-3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile;dihydrochloride is CCOc1c(C(C)N)cc(C)c(C#N)c1-c1cncc(S(C)(=O)=O)c1.Cl.Cl.
What is the InChIKey of 4-(1-aminoethyl)-3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile;dihydrochloride?
The InChIKey is FKARDCDWNSFNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S.2ClH/c1-5-24-18-15(12(3)20)6-11(2)16(8-19)17(18)13-7-14(10-21-9-13)25(4,22)23;;/h6-7,9-10,12H,5,20H2,1-4H3;2*1H.
What are the key properties of 4-(1-aminoethyl)-3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile;dihydrochloride?
4-(1-aminoethyl)-3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile;dihydrochloride has a molecular weight of 432.37 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile;dihydrochloride is sourced from PubChem (CID 88536248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).