(E)-2-(2-chlorophenyl)sulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile

C13H9ClN4O2S — CID 2819209

IUPAC(E)-2-(2-chlorophenyl)sulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ncccn1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C13H9ClN4O2S/c14-11-4-1-2-5-12(11)21(19,20)10(8-15)9-18-13-16-6-3-7-17-13/h1-7,9H,(H,16,17,18)/b10-9+
InChIKeyBFFAREXSSYDROR-MDZDMXLPSA-N
MW320.76 g/mol
LogP2.38
Rot. Bonds4

About (E)-2-(2-chlorophenyl)sulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile

(E)-2-(2-chlorophenyl)sulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile (PubChem CID 2819209) has the molecular formula C13H9ClN4O2S and a molecular weight of 320.76 g/mol. Its IUPAC name is (E)-2-(2-chlorophenyl)sulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2-chlorophenyl)sulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile
PubChem CID2819209
Molecular FormulaC13H9ClN4O2S
Molecular Weight320.76 g/mol
Exact Mass320.01
IUPAC Name(E)-2-(2-chlorophenyl)sulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ncccn1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C13H9ClN4O2S/c14-11-4-1-2-5-12(11)21(19,20)10(8-15)9-18-13-16-6-3-7-17-13/h1-7,9H,(H,16,17,18)/b10-9+
InChIKeyBFFAREXSSYDROR-MDZDMXLPSA-N
XLogP2.38
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2-(2-chlorophenyl)sulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile?
The IUPAC name of (E)-2-(2-chlorophenyl)sulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile (CID 2819209) is (E)-2-(2-chlorophenyl)sulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2-chlorophenyl)sulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-(2-chlorophenyl)sulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile is N#C/C(=C\Nc1ncccn1)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of (E)-2-(2-chlorophenyl)sulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile?
The InChIKey is BFFAREXSSYDROR-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H9ClN4O2S/c14-11-4-1-2-5-12(11)21(19,20)10(8-15)9-18-13-16-6-3-7-17-13/h1-7,9H,(H,16,17,18)/b10-9+.
What are the key properties of (E)-2-(2-chlorophenyl)sulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile?
(E)-2-(2-chlorophenyl)sulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile has a molecular weight of 320.76 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-chlorophenyl)sulfonyl-3-(pyrimidin-2-ylamino)prop-2-enenitrile is sourced from PubChem (CID 2819209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).