2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile

C11H15N3O2S — CID 113444785

IUPAC2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile
SMILESCC(CS(C)(=O)=O)Nc1cccc(C#N)c1N
InChIInChI=1S/C11H15N3O2S/c1-8(7-17(2,15)16)14-10-5-3-4-9(6-12)11(10)13/h3-5,8,14H,7,13H2,1-2H3
InChIKeyQTBFGRZPXJQVSM-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.99
Rot. Bonds4

About 2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile

2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile (PubChem CID 113444785) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile
PubChem CID113444785
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile
SMILESCC(CS(C)(=O)=O)Nc1cccc(C#N)c1N
InChIInChI=1S/C11H15N3O2S/c1-8(7-17(2,15)16)14-10-5-3-4-9(6-12)11(10)13/h3-5,8,14H,7,13H2,1-2H3
InChIKeyQTBFGRZPXJQVSM-UHFFFAOYSA-N
XLogP0.99
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile
CID 104716480
2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
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2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile
CID 107933888
2-amino-3-(3-methylsulfonylpropylamino)benzonitrile
CID 113444736
2-amino-3-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile
CID 106348168
2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile
CID 104717053
2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64630343
2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile
CID 104716504
2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
CID 104716465
2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile
CID 56789855
2-(butan-2-ylamino)benzonitrile
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2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile
CID 104716595

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile?
The IUPAC name of 2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile (CID 113444785) is 2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile?
The canonical SMILES for 2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile is CC(CS(C)(=O)=O)Nc1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile?
The InChIKey is QTBFGRZPXJQVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-8(7-17(2,15)16)14-10-5-3-4-9(6-12)11(10)13/h3-5,8,14H,7,13H2,1-2H3.
What are the key properties of 2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile?
2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile has a molecular weight of 253.33 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile is sourced from PubChem (CID 113444785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).