(3aS,7aS)-2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H24FN3O5S — CID 51655336

IUPAC(3aS,7aS)-2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H24FN3O5S/c22-17-7-3-4-8-18(17)31(29,30)24-13-11-23(12-14-24)19(26)9-10-25-20(27)15-5-1-2-6-16(15)21(25)28/h1-4,7-8,15-16H,5-6,9-14H2/t15-,16-/m0/s1
InChIKeyCYZLSSZIKQFCHZ-HOTGVXAUSA-N
MW449.50 g/mol
LogP1.00
Rot. Bonds5

About (3aS,7aS)-2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 51655336) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is (3aS,7aS)-2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID51655336
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name(3aS,7aS)-2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H24FN3O5S/c22-17-7-3-4-8-18(17)31(29,30)24-13-11-23(12-14-24)19(26)9-10-25-20(27)15-5-1-2-6-16(15)21(25)28/h1-4,7-8,15-16H,5-6,9-14H2/t15-,16-/m0/s1
InChIKeyCYZLSSZIKQFCHZ-HOTGVXAUSA-N
XLogP1.00
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aS)-2-[3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51571973
(3aR,7aS)-2-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 27562873
(3aR,7aR)-2-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51531176
(3aS,7aR)-2-[3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2456788
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CID 167830743
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CID 55704449
tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate
CID 9046993
4-(4-bromophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 4812341
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
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CID 9230291
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CID 26870722

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 51655336) is (3aS,7aS)-2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of (3aS,7aS)-2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is CYZLSSZIKQFCHZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c22-17-7-3-4-8-18(17)31(29,30)24-13-11-23(12-14-24)19(26)9-10-25-20(27)15-5-1-2-6-16(15)21(25)28/h1-4,7-8,15-16H,5-6,9-14H2/t15-,16-/m0/s1.
What are the key properties of (3aS,7aS)-2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 449.50 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 51655336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).