(E)-2-(4-chlorophenyl)sulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile

C14H10ClN3O2S — CID 2819215

IUPAC(E)-2-(4-chlorophenyl)sulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClN3O2S/c15-11-4-6-12(7-5-11)21(19,20)13(9-16)10-18-14-3-1-2-8-17-14/h1-8,10H,(H,17,18)/b13-10+
InChIKeyOOSDPMUYYAIBKG-JLHYYAGUSA-N
MW319.77 g/mol
LogP2.99
Rot. Bonds4

About (E)-2-(4-chlorophenyl)sulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile

(E)-2-(4-chlorophenyl)sulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile (PubChem CID 2819215) has the molecular formula C14H10ClN3O2S and a molecular weight of 319.77 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)sulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)sulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile
PubChem CID2819215
Molecular FormulaC14H10ClN3O2S
Molecular Weight319.77 g/mol
Exact Mass319.02
IUPAC Name(E)-2-(4-chlorophenyl)sulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClN3O2S/c15-11-4-6-12(7-5-11)21(19,20)13(9-16)10-18-14-3-1-2-8-17-14/h1-8,10H,(H,17,18)/b13-10+
InChIKeyOOSDPMUYYAIBKG-JLHYYAGUSA-N
XLogP2.99
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 52.99
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)-2-(4-chlorophenyl)sulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile (CID 2819215) is (E)-2-(4-chlorophenyl)sulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)sulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)sulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile is N#C/C(=C\Nc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(4-chlorophenyl)sulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile?
The InChIKey is OOSDPMUYYAIBKG-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H10ClN3O2S/c15-11-4-6-12(7-5-11)21(19,20)13(9-16)10-18-14-3-1-2-8-17-14/h1-8,10H,(H,17,18)/b13-10+.
What are the key properties of (E)-2-(4-chlorophenyl)sulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile?
(E)-2-(4-chlorophenyl)sulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile has a molecular weight of 319.77 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)sulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile is sourced from PubChem (CID 2819215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).