2-(cyclopropylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanenitrile

C14H18N2O2S2 — CID 63238013

IUPAC2-(cyclopropylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanenitrile
SMILESCS(=O)(=O)c1ccc(SCCC(C#N)NC2CC2)cc1
InChIInChI=1S/C14H18N2O2S2/c1-20(17,18)14-6-4-13(5-7-14)19-9-8-12(10-15)16-11-2-3-11/h4-7,11-12,16H,2-3,8-9H2,1H3
InChIKeyCJIJGXUEIDYKHA-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.22
Rot. Bonds7

About 2-(cyclopropylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanenitrile

2-(cyclopropylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanenitrile (PubChem CID 63238013) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanenitrile
PubChem CID63238013
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name2-(cyclopropylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanenitrile
SMILESCS(=O)(=O)c1ccc(SCCC(C#N)NC2CC2)cc1
InChIInChI=1S/C14H18N2O2S2/c1-20(17,18)14-6-4-13(5-7-14)19-9-8-12(10-15)16-11-2-3-11/h4-7,11-12,16H,2-3,8-9H2,1H3
InChIKeyCJIJGXUEIDYKHA-UHFFFAOYSA-N
XLogP2.22
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropylamino)-4-(2-methylsulfonylethylsulfanyl)butanenitrile
CID 63659602
2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile
CID 63238056
2-[2-(4-methylsulfonylphenyl)sulfanylethoxy]ethanol
CID 63237785
2-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol
CID 64808217
2-cyclopropyl-2-(methylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile
CID 63907058
2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine
CID 63238895
4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine
CID 55174437
N-[1-(4-methylsulfonylphenyl)propyl]cyclopentanamine
CID 50982811
N-[1-(4-methylsulfonylphenyl)ethyl]cyclohexanamine
CID 43177189
methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237839
N-methyl-1-(4-methylsulfonylphenyl)sulfanylpropan-2-amine
CID 64626576
2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine
CID 55174053

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanenitrile?
The IUPAC name of 2-(cyclopropylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanenitrile (CID 63238013) is 2-(cyclopropylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanenitrile is CS(=O)(=O)c1ccc(SCCC(C#N)NC2CC2)cc1.
What is the InChIKey of 2-(cyclopropylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanenitrile?
The InChIKey is CJIJGXUEIDYKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-20(17,18)14-6-4-13(5-7-14)19-9-8-12(10-15)16-11-2-3-11/h4-7,11-12,16H,2-3,8-9H2,1H3.
What are the key properties of 2-(cyclopropylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanenitrile?
2-(cyclopropylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanenitrile has a molecular weight of 310.44 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanenitrile is sourced from PubChem (CID 63238013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).