2-(5-amino-2-methylphenyl)sulfonylbutanenitrile

C11H14N2O2S — CID 81190446

IUPAC2-(5-amino-2-methylphenyl)sulfonylbutanenitrile
SMILESCCC(C#N)S(=O)(=O)c1cc(N)ccc1C
InChIInChI=1S/C11H14N2O2S/c1-3-10(7-12)16(14,15)11-6-9(13)5-4-8(11)2/h4-6,10H,3,13H2,1-2H3
InChIKeySVTKPYNMUYYMKF-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.65
Rot. Bonds3

About 2-(5-amino-2-methylphenyl)sulfonylbutanenitrile

2-(5-amino-2-methylphenyl)sulfonylbutanenitrile (PubChem CID 81190446) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-(5-amino-2-methylphenyl)sulfonylbutanenitrile.

Molecular Properties

Compound Name2-(5-amino-2-methylphenyl)sulfonylbutanenitrile
PubChem CID81190446
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name2-(5-amino-2-methylphenyl)sulfonylbutanenitrile
SMILESCCC(C#N)S(=O)(=O)c1cc(N)ccc1C
InChIInChI=1S/C11H14N2O2S/c1-3-10(7-12)16(14,15)11-6-9(13)5-4-8(11)2/h4-6,10H,3,13H2,1-2H3
InChIKeySVTKPYNMUYYMKF-UHFFFAOYSA-N
XLogP1.65
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butan-2-ylsulfonyl-4-methylaniline
CID 81191209
3-(difluoromethylsulfonyl)-4-methylaniline
CID 81191126
5-amino-N-(2-cyanopropyl)-N-ethyl-2-methylbenzenesulfonamide
CID 61138965
4-methyl-3-propylsulfonylaniline
CID 62589386
5-amino-N,N-diethyl-2-methylbenzenesulfonamide
CID 3643281
2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile
CID 81186604
3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile
CID 81190191
5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656623
5-amino-N-(4-ethylphenyl)-2-methylbenzenesulfonamide
CID 29285974
5-amino-N-(4-aminophenyl)-2-methylbenzenesulfonamide
CID 57346246
5-amino-N,2-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60892303
2-(5-amino-2-methylphenyl)sulfonyl-N-butan-2-ylacetamide
CID 81191298

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-methylphenyl)sulfonylbutanenitrile?
The IUPAC name of 2-(5-amino-2-methylphenyl)sulfonylbutanenitrile (CID 81190446) is 2-(5-amino-2-methylphenyl)sulfonylbutanenitrile.
What is the SMILES notation for 2-(5-amino-2-methylphenyl)sulfonylbutanenitrile?
The canonical SMILES for 2-(5-amino-2-methylphenyl)sulfonylbutanenitrile is CCC(C#N)S(=O)(=O)c1cc(N)ccc1C.
What is the InChIKey of 2-(5-amino-2-methylphenyl)sulfonylbutanenitrile?
The InChIKey is SVTKPYNMUYYMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-3-10(7-12)16(14,15)11-6-9(13)5-4-8(11)2/h4-6,10H,3,13H2,1-2H3.
What are the key properties of 2-(5-amino-2-methylphenyl)sulfonylbutanenitrile?
2-(5-amino-2-methylphenyl)sulfonylbutanenitrile has a molecular weight of 238.31 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-methylphenyl)sulfonylbutanenitrile is sourced from PubChem (CID 81190446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).