(3aR,7aS)-2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H22N2O5S — CID 2578146

IUPAC(3aR,7aS)-2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H22N2O5S/c23-18(13-22-19(24)16-5-1-2-6-17(16)20(22)25)14-7-9-15(10-8-14)28(26,27)21-11-3-4-12-21/h1-2,7-10,16-17H,3-6,11-13H2/t16-,17+
InChIKeyXGFRUCXZDWWANF-CALCHBBNSA-N
MW402.47 g/mol
LogP1.61
Rot. Bonds5

About (3aR,7aS)-2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2578146) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (3aR,7aS)-2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2578146
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(3aR,7aS)-2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H22N2O5S/c23-18(13-22-19(24)16-5-1-2-6-17(16)20(22)25)14-7-9-15(10-8-14)28(26,27)21-11-3-4-12-21/h1-2,7-10,16-17H,3-6,11-13H2/t16-,17+
InChIKeyXGFRUCXZDWWANF-CALCHBBNSA-N
XLogP1.61
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.61
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

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 19916567
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 97012048
5-methyl-1-(4-methylphenyl)-3-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]imidazolidine-2,4-dione
CID 17412039
ethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 2466862
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828107
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 51512136
1-[2-(4-methylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 30343739
2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110827989
1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 15997423
bis((E)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 6446038
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110828288

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2578146) is (3aR,7aS)-2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (3aR,7aS)-2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is XGFRUCXZDWWANF-CALCHBBNSA-N. The full InChI is InChI=1S/C20H22N2O5S/c23-18(13-22-19(24)16-5-1-2-6-17(16)20(22)25)14-7-9-15(10-8-14)28(26,27)21-11-3-4-12-21/h1-2,7-10,16-17H,3-6,11-13H2/t16-,17+.
What are the key properties of (3aR,7aS)-2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 402.47 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2578146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).