(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

C21H23FN3O5S+ — CID 2116340

IUPAC(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(S(=O)(=O)c4ccccc4F)CC3)C2=O)cc1
InChIInChI=1S/C21H22FN3O5S/c1-30-16-8-6-15(7-9-16)25-20(26)14-18(21(25)27)23-10-12-24(13-11-23)31(28,29)19-5-3-2-4-17(19)22/h2-9,18H,10-14H2,1H3/p+1/t18-/m0/s1
InChIKeyQJTPJYHPLQABDM-SFHVURJKSA-O
MW448.50 g/mol
LogP0.06
Rot. Bonds5

About (3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2116340) has the molecular formula C21H23FN3O5S+ and a molecular weight of 448.50 g/mol. Its IUPAC name is (3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID2116340
Molecular FormulaC21H23FN3O5S+
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(S(=O)(=O)c4ccccc4F)CC3)C2=O)cc1
InChIInChI=1S/C21H22FN3O5S/c1-30-16-8-6-15(7-9-16)25-20(26)14-18(21(25)27)23-10-12-24(13-11-23)31(28,29)19-5-3-2-4-17(19)22/h2-9,18H,10-14H2,1H3/p+1/t18-/m0/s1
InChIKeyQJTPJYHPLQABDM-SFHVURJKSA-O
XLogP0.06
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 50.06
H-Bond Donors ≤ 51
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 (3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (CID 2116340) is (3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H]([NH+]3CCN(S(=O)(=O)c4ccccc4F)CC3)C2=O)cc1.
What is the InChIKey of (3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is QJTPJYHPLQABDM-SFHVURJKSA-O. The full InChI is InChI=1S/C21H22FN3O5S/c1-30-16-8-6-15(7-9-16)25-20(26)14-18(21(25)27)23-10-12-24(13-11-23)31(28,29)19-5-3-2-4-17(19)22/h2-9,18H,10-14H2,1H3/p+1/t18-/m0/s1.
What are the key properties of (3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 448.50 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2116340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).