(E)-3-(3-chloro-4-fluoroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile

C14H9ClFN3O2S — CID 2819256

IUPAC(E)-3-(3-chloro-4-fluoroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESN#C/C(=C\Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C14H9ClFN3O2S/c15-12-7-10(4-5-13(12)16)19-9-11(8-17)22(20,21)14-3-1-2-6-18-14/h1-7,9,19H/b11-9+
InChIKeyMDQKIXIZHDAGHJ-PKNBQFBNSA-N
MW337.76 g/mol
LogP3.12
Rot. Bonds4

About (E)-3-(3-chloro-4-fluoroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile

(E)-3-(3-chloro-4-fluoroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile (PubChem CID 2819256) has the molecular formula C14H9ClFN3O2S and a molecular weight of 337.76 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-fluoroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-fluoroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile
PubChem CID2819256
Molecular FormulaC14H9ClFN3O2S
Molecular Weight337.76 g/mol
Exact Mass337.01
IUPAC Name(E)-3-(3-chloro-4-fluoroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESN#C/C(=C\Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C14H9ClFN3O2S/c15-12-7-10(4-5-13(12)16)19-9-11(8-17)22(20,21)14-3-1-2-6-18-14/h1-7,9,19H/b11-9+
InChIKeyMDQKIXIZHDAGHJ-PKNBQFBNSA-N
XLogP3.12
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-3-(3-chloro-4-fluoroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(3-chloro-4-fluoroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile (CID 2819256) is (E)-3-(3-chloro-4-fluoroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-chloro-4-fluoroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3-chloro-4-fluoroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile is N#C/C(=C\Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccn1.
What is the InChIKey of (E)-3-(3-chloro-4-fluoroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The InChIKey is MDQKIXIZHDAGHJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H9ClFN3O2S/c15-12-7-10(4-5-13(12)16)19-9-11(8-17)22(20,21)14-3-1-2-6-18-14/h1-7,9,19H/b11-9+.
What are the key properties of (E)-3-(3-chloro-4-fluoroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
(E)-3-(3-chloro-4-fluoroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile has a molecular weight of 337.76 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-fluoroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 2819256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).