4-[2-[(E)-2-cyano-2-methylsulfonylethenyl]pyrrol-1-yl]sulfonylbenzonitrile

C15H11N3O4S2 — CID 44607970

IUPAC4-[2-[(E)-2-cyano-2-methylsulfonylethenyl]pyrrol-1-yl]sulfonylbenzonitrile
SMILESCS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H11N3O4S2/c1-23(19,20)15(11-17)9-13-3-2-8-18(13)24(21,22)14-6-4-12(10-16)5-7-14/h2-9H,1H3/b15-9+
InChIKeyPHDQPFIAMMXMCO-OQLLNIDSSA-N
MW361.40 g/mol
LogP1.51
Rot. Bonds4

About 4-[2-[(E)-2-cyano-2-methylsulfonylethenyl]pyrrol-1-yl]sulfonylbenzonitrile

4-[2-[(E)-2-cyano-2-methylsulfonylethenyl]pyrrol-1-yl]sulfonylbenzonitrile (PubChem CID 44607970) has the molecular formula C15H11N3O4S2 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[2-[(E)-2-cyano-2-methylsulfonylethenyl]pyrrol-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[2-[(E)-2-cyano-2-methylsulfonylethenyl]pyrrol-1-yl]sulfonylbenzonitrile
PubChem CID44607970
Molecular FormulaC15H11N3O4S2
Molecular Weight361.40 g/mol
Exact Mass361.02
IUPAC Name4-[2-[(E)-2-cyano-2-methylsulfonylethenyl]pyrrol-1-yl]sulfonylbenzonitrile
SMILESCS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H11N3O4S2/c1-23(19,20)15(11-17)9-13-3-2-8-18(13)24(21,22)14-6-4-12(10-16)5-7-14/h2-9H,1H3/b15-9+
InChIKeyPHDQPFIAMMXMCO-OQLLNIDSSA-N
XLogP1.51
TPSA120.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.51
H-Bond Donors ≤ 50
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 4-[2-[(E)-2-cyano-2-methylsulfonylethenyl]pyrrol-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[2-[(E)-2-cyano-2-methylsulfonylethenyl]pyrrol-1-yl]sulfonylbenzonitrile (CID 44607970) is 4-[2-[(E)-2-cyano-2-methylsulfonylethenyl]pyrrol-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[2-[(E)-2-cyano-2-methylsulfonylethenyl]pyrrol-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[2-[(E)-2-cyano-2-methylsulfonylethenyl]pyrrol-1-yl]sulfonylbenzonitrile is CS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[(E)-2-cyano-2-methylsulfonylethenyl]pyrrol-1-yl]sulfonylbenzonitrile?
The InChIKey is PHDQPFIAMMXMCO-OQLLNIDSSA-N. The full InChI is InChI=1S/C15H11N3O4S2/c1-23(19,20)15(11-17)9-13-3-2-8-18(13)24(21,22)14-6-4-12(10-16)5-7-14/h2-9H,1H3/b15-9+.
What are the key properties of 4-[2-[(E)-2-cyano-2-methylsulfonylethenyl]pyrrol-1-yl]sulfonylbenzonitrile?
4-[2-[(E)-2-cyano-2-methylsulfonylethenyl]pyrrol-1-yl]sulfonylbenzonitrile has a molecular weight of 361.40 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-cyano-2-methylsulfonylethenyl]pyrrol-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 44607970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).