(E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile

C17H12F3N3O4S — CID 2820950

IUPAC(E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)11-1-4-16(23-9-11)28(24,25)13(8-21)10-22-12-2-3-14-15(7-12)27-6-5-26-14/h1-4,7,9-10,22H,5-6H2/b13-10+
InChIKeyABYGFMKZFCYZPV-JLHYYAGUSA-N
MW411.36 g/mol
LogP3.12
Rot. Bonds4

About (E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile (PubChem CID 2820950) has the molecular formula C17H12F3N3O4S and a molecular weight of 411.36 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile
PubChem CID2820950
Molecular FormulaC17H12F3N3O4S
Molecular Weight411.36 g/mol
Exact Mass411.05
IUPAC Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)11-1-4-16(23-9-11)28(24,25)13(8-21)10-22-12-2-3-14-15(7-12)27-6-5-26-14/h1-4,7,9-10,22H,5-6H2/b13-10+
InChIKeyABYGFMKZFCYZPV-JLHYYAGUSA-N
XLogP3.12
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile (CID 2820950) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile is N#C/C(=C\Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile?
The InChIKey is ABYGFMKZFCYZPV-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H12F3N3O4S/c18-17(19,20)11-1-4-16(23-9-11)28(24,25)13(8-21)10-22-12-2-3-14-15(7-12)27-6-5-26-14/h1-4,7,9-10,22H,5-6H2/b13-10+.
What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile?
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile has a molecular weight of 411.36 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile is sourced from PubChem (CID 2820950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).