4-[(3-methylsulfonylpropylamino)methyl]benzonitrile

C12H16N2O2S — CID 54906284

IUPAC4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
SMILESCS(=O)(=O)CCCNCc1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O2S/c1-17(15,16)8-2-7-14-10-12-5-3-11(9-13)4-6-12/h3-6,14H,2,7-8,10H2,1H3
InChIKeyMIPQDDCIUQYPDO-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.08
Rot. Bonds6

About 4-[(3-methylsulfonylpropylamino)methyl]benzonitrile

4-[(3-methylsulfonylpropylamino)methyl]benzonitrile (PubChem CID 54906284) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-[(3-methylsulfonylpropylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
PubChem CID54906284
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
SMILESCS(=O)(=O)CCCNCc1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O2S/c1-17(15,16)8-2-7-14-10-12-5-3-11(9-13)4-6-12/h3-6,14H,2,7-8,10H2,1H3
InChIKeyMIPQDDCIUQYPDO-UHFFFAOYSA-N
XLogP1.08
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-ethylsulfonylethylamino)methyl]benzonitrile
CID 54936703
2-[(4-cyanophenyl)methylamino]ethanesulfonamide
CID 43551880
3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 107038100
4-[(5-hydroxypentylamino)methyl]benzonitrile
CID 62228646
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039248
3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 54904729
2-(4-cyanophenyl)-N-(2-methylsulfonylethyl)acetamide
CID 55209905
N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54906046
4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile
CID 103859641
4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile
CID 55158892
3-methylsulfonyl-N-(naphthalen-2-ylmethyl)propan-1-amine
CID 54905759

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfonylpropylamino)methyl]benzonitrile?
The IUPAC name of 4-[(3-methylsulfonylpropylamino)methyl]benzonitrile (CID 54906284) is 4-[(3-methylsulfonylpropylamino)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-methylsulfonylpropylamino)methyl]benzonitrile?
The canonical SMILES for 4-[(3-methylsulfonylpropylamino)methyl]benzonitrile is CS(=O)(=O)CCCNCc1ccc(C#N)cc1.
What is the InChIKey of 4-[(3-methylsulfonylpropylamino)methyl]benzonitrile?
The InChIKey is MIPQDDCIUQYPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-17(15,16)8-2-7-14-10-12-5-3-11(9-13)4-6-12/h3-6,14H,2,7-8,10H2,1H3.
What are the key properties of 4-[(3-methylsulfonylpropylamino)methyl]benzonitrile?
4-[(3-methylsulfonylpropylamino)methyl]benzonitrile has a molecular weight of 252.34 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfonylpropylamino)methyl]benzonitrile is sourced from PubChem (CID 54906284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).