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

C24H27N3O6S — CID 41080963

IUPAC(3R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C24H27N3O6S/c28-23-17-20(24(29)27(23)9-8-18-4-2-1-3-5-18)25-10-12-26(13-11-25)34(30,31)19-6-7-21-22(16-19)33-15-14-32-21/h1-7,16,20H,8-15,17H2/t20-/m1/s1
InChIKeyYLAKFQLXEQRXLH-HXUWFJFHSA-N
MW485.56 g/mol
LogP1.13
Rot. Bonds6

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

(3R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione (PubChem CID 41080963) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is (3R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
PubChem CID41080963
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name(3R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C24H27N3O6S/c28-23-17-20(24(29)27(23)9-8-18-4-2-1-3-5-18)25-10-12-26(13-11-25)34(30,31)19-6-7-21-22(16-19)33-15-14-32-21/h1-7,16,20H,8-15,17H2/t20-/m1/s1
InChIKeyYLAKFQLXEQRXLH-HXUWFJFHSA-N
XLogP1.13
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(3,5-dichlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2412345
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 1129609
(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 2093561
(3S)-3-(4-benzylpiperidin-1-yl)-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 1356764
(3R)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 2417285
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methyl-2-phenylpiperazine
CID 53189148
1-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 2098005
(3R)-3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 41059270
1-cycloheptyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 43816542
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 8688875
4-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-N,N-dimethylpiperazine-1-sulfonamide
CID 98410970
1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 42906906

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione (CID 41080963) is (3R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione is O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(=O)N1CCc1ccccc1.
What is the InChIKey of (3R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The InChIKey is YLAKFQLXEQRXLH-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27N3O6S/c28-23-17-20(24(29)27(23)9-8-18-4-2-1-3-5-18)25-10-12-26(13-11-25)34(30,31)19-6-7-21-22(16-19)33-15-14-32-21/h1-7,16,20H,8-15,17H2/t20-/m1/s1.
What are the key properties of (3R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
(3R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione has a molecular weight of 485.56 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 41080963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).