(Z)-3-fluoro-4-[4-(methylideneamino)phenyl]sulfonylbut-2-en-1-amine

C11H13FN2O2S — CID 153398864

IUPAC(Z)-3-fluoro-4-[4-(methylideneamino)phenyl]sulfonylbut-2-en-1-amine
SMILESC=Nc1ccc(S(=O)(=O)C/C(F)=C/CN)cc1
InChIInChI=1S/C11H13FN2O2S/c1-14-10-2-4-11(5-3-10)17(15,16)8-9(12)6-7-13/h2-6H,1,7-8,13H2/b9-6-
InChIKeyILTNDLIGYHETPL-TWGQIWQCSA-N
MW256.30 g/mol
LogP1.60
Rot. Bonds5

About (Z)-3-fluoro-4-[4-(methylideneamino)phenyl]sulfonylbut-2-en-1-amine

(Z)-3-fluoro-4-[4-(methylideneamino)phenyl]sulfonylbut-2-en-1-amine (PubChem CID 153398864) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is (Z)-3-fluoro-4-[4-(methylideneamino)phenyl]sulfonylbut-2-en-1-amine.

Molecular Properties

Compound Name(Z)-3-fluoro-4-[4-(methylideneamino)phenyl]sulfonylbut-2-en-1-amine
PubChem CID153398864
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC Name(Z)-3-fluoro-4-[4-(methylideneamino)phenyl]sulfonylbut-2-en-1-amine
SMILESC=Nc1ccc(S(=O)(=O)C/C(F)=C/CN)cc1
InChIInChI=1S/C11H13FN2O2S/c1-14-10-2-4-11(5-3-10)17(15,16)8-9(12)6-7-13/h2-6H,1,7-8,13H2/b9-6-
InChIKeyILTNDLIGYHETPL-TWGQIWQCSA-N
XLogP1.60
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-fluoro-4-[4-(methylideneamino)phenyl]sulfonylbut-2-en-1-amine?
The IUPAC name of (Z)-3-fluoro-4-[4-(methylideneamino)phenyl]sulfonylbut-2-en-1-amine (CID 153398864) is (Z)-3-fluoro-4-[4-(methylideneamino)phenyl]sulfonylbut-2-en-1-amine.
What is the SMILES notation for (Z)-3-fluoro-4-[4-(methylideneamino)phenyl]sulfonylbut-2-en-1-amine?
The canonical SMILES for (Z)-3-fluoro-4-[4-(methylideneamino)phenyl]sulfonylbut-2-en-1-amine is C=Nc1ccc(S(=O)(=O)C/C(F)=C/CN)cc1.
What is the InChIKey of (Z)-3-fluoro-4-[4-(methylideneamino)phenyl]sulfonylbut-2-en-1-amine?
The InChIKey is ILTNDLIGYHETPL-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c1-14-10-2-4-11(5-3-10)17(15,16)8-9(12)6-7-13/h2-6H,1,7-8,13H2/b9-6-.
What are the key properties of (Z)-3-fluoro-4-[4-(methylideneamino)phenyl]sulfonylbut-2-en-1-amine?
(Z)-3-fluoro-4-[4-(methylideneamino)phenyl]sulfonylbut-2-en-1-amine has a molecular weight of 256.30 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-fluoro-4-[4-(methylideneamino)phenyl]sulfonylbut-2-en-1-amine is sourced from PubChem (CID 153398864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).