(2E)-2-(azepan-2-ylidene)-2-(2-fluoro-4-methylphenyl)sulfonylacetonitrile

C15H17FN2O2S — CID 75527711

IUPAC(2E)-2-(azepan-2-ylidene)-2-(2-fluoro-4-methylphenyl)sulfonylacetonitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C2\CCCCCN2)c(F)c1
InChIInChI=1S/C15H17FN2O2S/c1-11-6-7-14(12(16)9-11)21(19,20)15(10-17)13-5-3-2-4-8-18-13/h6-7,9,18H,2-5,8H2,1H3/b15-13+
InChIKeyOEGZOAMXLGTBMR-FYWRMAATSA-N
MW308.38 g/mol
LogP2.81
Rot. Bonds2

About (2E)-2-(azepan-2-ylidene)-2-(2-fluoro-4-methylphenyl)sulfonylacetonitrile

(2E)-2-(azepan-2-ylidene)-2-(2-fluoro-4-methylphenyl)sulfonylacetonitrile (PubChem CID 75527711) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is (2E)-2-(azepan-2-ylidene)-2-(2-fluoro-4-methylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name(2E)-2-(azepan-2-ylidene)-2-(2-fluoro-4-methylphenyl)sulfonylacetonitrile
PubChem CID75527711
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name(2E)-2-(azepan-2-ylidene)-2-(2-fluoro-4-methylphenyl)sulfonylacetonitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C2\CCCCCN2)c(F)c1
InChIInChI=1S/C15H17FN2O2S/c1-11-6-7-14(12(16)9-11)21(19,20)15(10-17)13-5-3-2-4-8-18-13/h6-7,9,18H,2-5,8H2,1H3/b15-13+
InChIKeyOEGZOAMXLGTBMR-FYWRMAATSA-N
XLogP2.81
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(azepan-2-ylidene)-2-(2-fluoro-4-methylphenyl)sulfonylacetonitrile?
The IUPAC name of (2E)-2-(azepan-2-ylidene)-2-(2-fluoro-4-methylphenyl)sulfonylacetonitrile (CID 75527711) is (2E)-2-(azepan-2-ylidene)-2-(2-fluoro-4-methylphenyl)sulfonylacetonitrile.
What is the SMILES notation for (2E)-2-(azepan-2-ylidene)-2-(2-fluoro-4-methylphenyl)sulfonylacetonitrile?
The canonical SMILES for (2E)-2-(azepan-2-ylidene)-2-(2-fluoro-4-methylphenyl)sulfonylacetonitrile is Cc1ccc(S(=O)(=O)/C(C#N)=C2\CCCCCN2)c(F)c1.
What is the InChIKey of (2E)-2-(azepan-2-ylidene)-2-(2-fluoro-4-methylphenyl)sulfonylacetonitrile?
The InChIKey is OEGZOAMXLGTBMR-FYWRMAATSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-11-6-7-14(12(16)9-11)21(19,20)15(10-17)13-5-3-2-4-8-18-13/h6-7,9,18H,2-5,8H2,1H3/b15-13+.
What are the key properties of (2E)-2-(azepan-2-ylidene)-2-(2-fluoro-4-methylphenyl)sulfonylacetonitrile?
(2E)-2-(azepan-2-ylidene)-2-(2-fluoro-4-methylphenyl)sulfonylacetonitrile has a molecular weight of 308.38 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(azepan-2-ylidene)-2-(2-fluoro-4-methylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 75527711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).