2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C21H26FN3O5S — CID 24686736

IUPAC2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H26FN3O5S/c22-15-4-3-5-16(14-15)31(29,30)24-12-10-23(11-13-24)19(26)8-9-25-20(27)17-6-1-2-7-18(17)21(25)28/h3-5,14,17-18H,1-2,6-13H2
InChIKeyRPXOVBBDURMQAI-UHFFFAOYSA-N
MW451.52 g/mol
LogP1.22
Rot. Bonds5

About 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 24686736) has the molecular formula C21H26FN3O5S and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID24686736
Molecular FormulaC21H26FN3O5S
Molecular Weight451.52 g/mol
Exact Mass451.16
IUPAC Name2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H26FN3O5S/c22-15-4-3-5-16(14-15)31(29,30)24-12-10-23(11-13-24)19(26)8-9-25-20(27)17-6-1-2-7-18(17)21(25)28/h3-5,14,17-18H,1-2,6-13H2
InChIKeyRPXOVBBDURMQAI-UHFFFAOYSA-N
XLogP1.22
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 24686736) is 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C(CCN1C(=O)C2CCCCC2C1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is RPXOVBBDURMQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5S/c22-15-4-3-5-16(14-15)31(29,30)24-12-10-23(11-13-24)19(26)8-9-25-20(27)17-6-1-2-7-18(17)21(25)28/h3-5,14,17-18H,1-2,6-13H2.
What are the key properties of 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 451.52 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 24686736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).