ethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate

C22H28N3O6S+ — CID 2466862

IUPACethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CC[NH+](CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)CC2)cc1
InChIInChI=1S/C22H27N3O6S/c1-2-31-22(28)16-7-9-17(10-8-16)32(29,30)24-13-11-23(12-14-24)15-25-20(26)18-5-3-4-6-19(18)21(25)27/h3-4,7-10,18-19H,2,5-6,11-15H2,1H3/p+1/t18-,19-/m0/s1
InChIKeyYNCOWJDTNAWQPA-OALUTQOASA-O
MW462.55 g/mol
LogP-0.34
Rot. Bonds6

About ethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate

ethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate (PubChem CID 2466862) has the molecular formula C22H28N3O6S+ and a molecular weight of 462.55 g/mol. Its IUPAC name is ethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
PubChem CID2466862
Molecular FormulaC22H28N3O6S+
Molecular Weight462.55 g/mol
Exact Mass462.17
IUPAC Nameethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CC[NH+](CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)CC2)cc1
InChIInChI=1S/C22H27N3O6S/c1-2-31-22(28)16-7-9-17(10-8-16)32(29,30)24-13-11-23(12-14-24)15-25-20(26)18-5-3-4-6-19(18)21(25)27/h3-4,7-10,18-19H,2,5-6,11-15H2,1H3/p+1/t18-,19-/m0/s1
InChIKeyYNCOWJDTNAWQPA-OALUTQOASA-O
XLogP-0.34
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
ethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119974949
ethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate
CID 7420553
ethyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 748937
(3aR,7aS)-2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2578146
ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate
CID 2426682
(3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7911430
ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987752
ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 8759968
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
CID 78821246
ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate
CID 4826489

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate (CID 2466862) is ethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CC[NH+](CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate?
The InChIKey is YNCOWJDTNAWQPA-OALUTQOASA-O. The full InChI is InChI=1S/C22H27N3O6S/c1-2-31-22(28)16-7-9-17(10-8-16)32(29,30)24-13-11-23(12-14-24)15-25-20(26)18-5-3-4-6-19(18)21(25)27/h3-4,7-10,18-19H,2,5-6,11-15H2,1H3/p+1/t18-,19-/m0/s1.
What are the key properties of ethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate?
ethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate has a molecular weight of 462.55 g/mol, XLogP of -0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate is sourced from PubChem (CID 2466862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).