1-(4-amino-3-methylsulfonylphenyl)cyclobutane-1-carbonitrile

C12H14N2O2S — CID 116998729

IUPAC1-(4-amino-3-methylsulfonylphenyl)cyclobutane-1-carbonitrile
SMILESCS(=O)(=O)c1cc(C2(C#N)CCC2)ccc1N
InChIInChI=1S/C12H14N2O2S/c1-17(15,16)11-7-9(3-4-10(11)14)12(8-13)5-2-6-12/h3-4,7H,2,5-6,14H2,1H3
InChIKeyBPKWNXKTFOWQCP-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.62
Rot. Bonds2

About 1-(4-amino-3-methylsulfonylphenyl)cyclobutane-1-carbonitrile

1-(4-amino-3-methylsulfonylphenyl)cyclobutane-1-carbonitrile (PubChem CID 116998729) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-(4-amino-3-methylsulfonylphenyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-amino-3-methylsulfonylphenyl)cyclobutane-1-carbonitrile
PubChem CID116998729
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name1-(4-amino-3-methylsulfonylphenyl)cyclobutane-1-carbonitrile
SMILESCS(=O)(=O)c1cc(C2(C#N)CCC2)ccc1N
InChIInChI=1S/C12H14N2O2S/c1-17(15,16)11-7-9(3-4-10(11)14)12(8-13)5-2-6-12/h3-4,7H,2,5-6,14H2,1H3
InChIKeyBPKWNXKTFOWQCP-UHFFFAOYSA-N
XLogP1.62
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methylsulfonylphenyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-amino-3-methylsulfonylphenyl)cyclobutane-1-carbonitrile (CID 116998729) is 1-(4-amino-3-methylsulfonylphenyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-amino-3-methylsulfonylphenyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-amino-3-methylsulfonylphenyl)cyclobutane-1-carbonitrile is CS(=O)(=O)c1cc(C2(C#N)CCC2)ccc1N.
What is the InChIKey of 1-(4-amino-3-methylsulfonylphenyl)cyclobutane-1-carbonitrile?
The InChIKey is BPKWNXKTFOWQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-17(15,16)11-7-9(3-4-10(11)14)12(8-13)5-2-6-12/h3-4,7H,2,5-6,14H2,1H3.
What are the key properties of 1-(4-amino-3-methylsulfonylphenyl)cyclobutane-1-carbonitrile?
1-(4-amino-3-methylsulfonylphenyl)cyclobutane-1-carbonitrile has a molecular weight of 250.32 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methylsulfonylphenyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 116998729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).