(3R)-1-(3-chlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione

C22H23ClN3O6S+ — CID 2091980

IUPAC(3R)-1-(3-chlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C22H22ClN3O6S/c23-15-2-1-3-16(12-15)26-21(27)14-18(22(26)28)24-6-8-25(9-7-24)33(29,30)17-4-5-19-20(13-17)32-11-10-31-19/h1-5,12-13,18H,6-11,14H2/p+1/t18-/m1/s1
InChIKeyQOHVVPXPWAUCTO-GOSISDBHSA-O
MW492.96 g/mol
LogP0.33
Rot. Bonds4

About (3R)-1-(3-chlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione

(3R)-1-(3-chlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 2091980) has the molecular formula C22H23ClN3O6S+ and a molecular weight of 492.96 g/mol. Its IUPAC name is (3R)-1-(3-chlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(3-chlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID2091980
Molecular FormulaC22H23ClN3O6S+
Molecular Weight492.96 g/mol
Exact Mass492.10
IUPAC Name(3R)-1-(3-chlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C22H22ClN3O6S/c23-15-2-1-3-16(12-15)26-21(27)14-18(22(26)28)24-6-8-25(9-7-24)33(29,30)17-4-5-19-20(13-17)32-11-10-31-19/h1-5,12-13,18H,6-11,14H2/p+1/t18-/m1/s1
InChIKeyQOHVVPXPWAUCTO-GOSISDBHSA-O
XLogP0.33
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 6991523
(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-naphthalen-2-ylpyrrolidine-2,5-dione
CID 2492375
(3S)-1-(3-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6944442
2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate
CID 3406381
1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 4743399
(3R)-1-(3,5-dichlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2412345
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6973950
(3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2122868
(3R)-1-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2108664
(3S)-1-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2108662
1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 2059464
(3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6978513

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-chlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(3-chlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 2091980) is (3R)-1-(3-chlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(3-chlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(3-chlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is O=C1C[C@@H]([NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of (3R)-1-(3-chlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is QOHVVPXPWAUCTO-GOSISDBHSA-O. The full InChI is InChI=1S/C22H22ClN3O6S/c23-15-2-1-3-16(12-15)26-21(27)14-18(22(26)28)24-6-8-25(9-7-24)33(29,30)17-4-5-19-20(13-17)32-11-10-31-19/h1-5,12-13,18H,6-11,14H2/p+1/t18-/m1/s1.
What are the key properties of (3R)-1-(3-chlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3R)-1-(3-chlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 492.96 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-chlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2091980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).