(E)-2-(4-chlorophenyl)sulfonyl-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile

C25H16ClFN2O3S — CID 2514206

IUPAC(E)-2-(4-chlorophenyl)sulfonyl-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile
SMILESCc1c(/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H16ClFN2O3S/c1-16-22(14-21(15-28)33(31,32)20-11-7-18(26)8-12-20)23-4-2-3-13-29(23)24(16)25(30)17-5-9-19(27)10-6-17/h2-14H,1H3/b21-14+
InChIKeyQYSCXSVYVINWPB-KGENOOAVSA-N
MW478.93 g/mol
LogP5.61
Rot. Bonds5

About (E)-2-(4-chlorophenyl)sulfonyl-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile

(E)-2-(4-chlorophenyl)sulfonyl-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile (PubChem CID 2514206) has the molecular formula C25H16ClFN2O3S and a molecular weight of 478.93 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)sulfonyl-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)sulfonyl-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile
PubChem CID2514206
Molecular FormulaC25H16ClFN2O3S
Molecular Weight478.93 g/mol
Exact Mass478.06
IUPAC Name(E)-2-(4-chlorophenyl)sulfonyl-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile
SMILESCc1c(/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H16ClFN2O3S/c1-16-22(14-21(15-28)33(31,32)20-11-7-18(26)8-12-20)23-4-2-3-13-29(23)24(16)25(30)17-5-9-19(27)10-6-17/h2-14H,1H3/b21-14+
InChIKeyQYSCXSVYVINWPB-KGENOOAVSA-N
XLogP5.61
TPSA79.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.93
LogP ≤ 55.61
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)-2-(4-chlorophenyl)sulfonyl-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile (CID 2514206) is (E)-2-(4-chlorophenyl)sulfonyl-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)sulfonyl-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)sulfonyl-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile is Cc1c(/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)c2ccccn2c1C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-2-(4-chlorophenyl)sulfonyl-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile?
The InChIKey is QYSCXSVYVINWPB-KGENOOAVSA-N. The full InChI is InChI=1S/C25H16ClFN2O3S/c1-16-22(14-21(15-28)33(31,32)20-11-7-18(26)8-12-20)23-4-2-3-13-29(23)24(16)25(30)17-5-9-19(27)10-6-17/h2-14H,1H3/b21-14+.
What are the key properties of (E)-2-(4-chlorophenyl)sulfonyl-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile?
(E)-2-(4-chlorophenyl)sulfonyl-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile has a molecular weight of 478.93 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)sulfonyl-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile is sourced from PubChem (CID 2514206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).