(E)-3-[4-[(E)-2-cyanoethenyl]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enenitrile

C17H13N3O2S — CID 5466840

IUPAC(E)-3-[4-[(E)-2-cyanoethenyl]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)n2cc(/C=C/C#N)c(/C=C/C#N)c2)cc1
InChIInChI=1S/C17H13N3O2S/c1-14-6-8-17(9-7-14)23(21,22)20-12-15(4-2-10-18)16(13-20)5-3-11-19/h2-9,12-13H,1H3/b4-2+,5-3+
InChIKeyKVVBLFSWIGOMAK-ZUVMSYQZSA-N
MW323.38 g/mol
LogP3.11
Rot. Bonds4

About (E)-3-[4-[(E)-2-cyanoethenyl]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enenitrile

(E)-3-[4-[(E)-2-cyanoethenyl]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enenitrile (PubChem CID 5466840) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-cyanoethenyl]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-cyanoethenyl]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enenitrile
PubChem CID5466840
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name(E)-3-[4-[(E)-2-cyanoethenyl]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)n2cc(/C=C/C#N)c(/C=C/C#N)c2)cc1
InChIInChI=1S/C17H13N3O2S/c1-14-6-8-17(9-7-14)23(21,22)20-12-15(4-2-10-18)16(13-20)5-3-11-19/h2-9,12-13H,1H3/b4-2+,5-3+
InChIKeyKVVBLFSWIGOMAK-ZUVMSYQZSA-N
XLogP3.11
TPSA86.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
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-[4-[(E)-2-cyanoethenyl]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[(E)-2-cyanoethenyl]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enenitrile (CID 5466840) is (E)-3-[4-[(E)-2-cyanoethenyl]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[(E)-2-cyanoethenyl]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[(E)-2-cyanoethenyl]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enenitrile is Cc1ccc(S(=O)(=O)n2cc(/C=C/C#N)c(/C=C/C#N)c2)cc1.
What is the InChIKey of (E)-3-[4-[(E)-2-cyanoethenyl]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enenitrile?
The InChIKey is KVVBLFSWIGOMAK-ZUVMSYQZSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-14-6-8-17(9-7-14)23(21,22)20-12-15(4-2-10-18)16(13-20)5-3-11-19/h2-9,12-13H,1H3/b4-2+,5-3+.
What are the key properties of (E)-3-[4-[(E)-2-cyanoethenyl]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enenitrile?
(E)-3-[4-[(E)-2-cyanoethenyl]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enenitrile has a molecular weight of 323.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-cyanoethenyl]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 5466840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).