(3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C19H23FN3O4S+ — CID 7911430

IUPAC(3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H22FN3O4S/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/h1-5,12,16-17H,6-11,13H2/p+1/t16-,17-/m1/s1
InChIKeyZSYPIIVQNHWCOU-IAGOWNOFSA-O
MW408.48 g/mol
LogP-0.38
Rot. Bonds4

About (3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 7911430) has the molecular formula C19H23FN3O4S+ and a molecular weight of 408.48 g/mol. Its IUPAC name is (3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID7911430
Molecular FormulaC19H23FN3O4S+
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Name(3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H22FN3O4S/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/h1-5,12,16-17H,6-11,13H2/p+1/t16-,17-/m1/s1
InChIKeyZSYPIIVQNHWCOU-IAGOWNOFSA-O
XLogP-0.38
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrrolidine-2,5-dione
CID 2663722
(3aS,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7911427
1-(3-fluorophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585208
ethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 2466862
1-(3-fluorophenyl)sulfonyl-2,5-dihydropyrrole
CID 3830927
1-(3,4-dichlorophenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 55352199
1-(3-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 16775048
2-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8966684
3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine
CID 63400843
4-cyclopropyl-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 9244214
(3aS,7aS)-2-[3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51571973
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 46633054

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 7911430) is (3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of (3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZSYPIIVQNHWCOU-IAGOWNOFSA-O. The full InChI is InChI=1S/C19H22FN3O4S/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/h1-5,12,16-17H,6-11,13H2/p+1/t16-,17-/m1/s1.
What are the key properties of (3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 408.48 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 7911430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).