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

C19H24FN3O4S — CID 7911427

IUPAC(3aS,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H24FN3O4S/c20-14-4-3-5-15(12-14)28(26,27)22-10-8-21(9-11-22)13-23-18(24)16-6-1-2-7-17(16)19(23)25/h3-5,12,16-17H,1-2,6-11,13H2/t16-,17+
InChIKeyFDJAEXLUGFCWRM-CALCHBBNSA-N
MW409.48 g/mol
LogP1.26
Rot. Bonds4

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

(3aS,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 7911427) has the molecular formula C19H24FN3O4S and a molecular weight of 409.48 g/mol. Its IUPAC name is (3aS,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID7911427
Molecular FormulaC19H24FN3O4S
Molecular Weight409.48 g/mol
Exact Mass409.15
IUPAC Name(3aS,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H24FN3O4S/c20-14-4-3-5-15(12-14)28(26,27)22-10-8-21(9-11-22)13-23-18(24)16-6-1-2-7-17(16)19(23)25/h3-5,12,16-17H,1-2,6-11,13H2/t16-,17+
InChIKeyFDJAEXLUGFCWRM-CALCHBBNSA-N
XLogP1.26
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1-phenylimidazolidine-2,4-dione
CID 46697324
(3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7911430
2-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8966684
1-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylazetidin-2-one
CID 55860025
1-(3-fluorophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585208
2-cyclopentyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369541
3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidine-2-thione
CID 18133827
N-cyclopropyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27664766
1-(3-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 16775048
(2R)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 97039313
3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8966713
3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-methylpyrrolidin-2-one
CID 91913082

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 7911427) is (3aS,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2CCCC[C@H]2C(=O)N1CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of (3aS,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is FDJAEXLUGFCWRM-CALCHBBNSA-N. The full InChI is InChI=1S/C19H24FN3O4S/c20-14-4-3-5-15(12-14)28(26,27)22-10-8-21(9-11-22)13-23-18(24)16-6-1-2-7-17(16)19(23)25/h3-5,12,16-17H,1-2,6-11,13H2/t16-,17+.
What are the key properties of (3aS,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 409.48 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 7911427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).