2-(4-fluorophenyl)sulfanyl-1-[4-(2-iodobenzoyl)piperazin-1-yl]ethanone

C19H18FIN2O2S — CID 55915779

IUPAC2-(4-fluorophenyl)sulfanyl-1-[4-(2-iodobenzoyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCN(C(=O)c2ccccc2I)CC1
InChIInChI=1S/C19H18FIN2O2S/c20-14-5-7-15(8-6-14)26-13-18(24)22-9-11-23(12-10-22)19(25)16-3-1-2-4-17(16)21/h1-8H,9-13H2
InChIKeyYSZBWDNAPQCKLH-UHFFFAOYSA-N
MW484.33 g/mol
LogP3.51
Rot. Bonds4

About 2-(4-fluorophenyl)sulfanyl-1-[4-(2-iodobenzoyl)piperazin-1-yl]ethanone

2-(4-fluorophenyl)sulfanyl-1-[4-(2-iodobenzoyl)piperazin-1-yl]ethanone (PubChem CID 55915779) has the molecular formula C19H18FIN2O2S and a molecular weight of 484.33 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[4-(2-iodobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-[4-(2-iodobenzoyl)piperazin-1-yl]ethanone
PubChem CID55915779
Molecular FormulaC19H18FIN2O2S
Molecular Weight484.33 g/mol
Exact Mass484.01
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-[4-(2-iodobenzoyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCN(C(=O)c2ccccc2I)CC1
InChIInChI=1S/C19H18FIN2O2S/c20-14-5-7-15(8-6-14)26-13-18(24)22-9-11-23(12-10-22)19(25)16-3-1-2-4-17(16)21/h1-8H,9-13H2
InChIKeyYSZBWDNAPQCKLH-UHFFFAOYSA-N
XLogP3.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[4-(2-iodobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[4-(2-iodobenzoyl)piperazin-1-yl]ethanone (CID 55915779) is 2-(4-fluorophenyl)sulfanyl-1-[4-(2-iodobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-[4-(2-iodobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-[4-(2-iodobenzoyl)piperazin-1-yl]ethanone is O=C(CSc1ccc(F)cc1)N1CCN(C(=O)c2ccccc2I)CC1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[4-(2-iodobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is YSZBWDNAPQCKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FIN2O2S/c20-14-5-7-15(8-6-14)26-13-18(24)22-9-11-23(12-10-22)19(25)16-3-1-2-4-17(16)21/h1-8H,9-13H2.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[4-(2-iodobenzoyl)piperazin-1-yl]ethanone?
2-(4-fluorophenyl)sulfanyl-1-[4-(2-iodobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 484.33 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-[4-(2-iodobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55915779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).