2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C23H32N2O5S — CID 50769270

IUPAC2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCC1CCCCN1S(=O)(=O)c1cc(CN2C(=O)C3CCCCC3C2=O)ccc1OC
InChIInChI=1S/C23H32N2O5S/c1-3-17-8-6-7-13-25(17)31(28,29)21-14-16(11-12-20(21)30-2)15-24-22(26)18-9-4-5-10-19(18)23(24)27/h11-12,14,17-19H,3-10,13,15H2,1-2H3
InChIKeyTYTQHLSCFTYICR-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.32
Rot. Bonds6

About 2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 50769270) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID50769270
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCC1CCCCN1S(=O)(=O)c1cc(CN2C(=O)C3CCCCC3C2=O)ccc1OC
InChIInChI=1S/C23H32N2O5S/c1-3-17-8-6-7-13-25(17)31(28,29)21-14-16(11-12-20(21)30-2)15-24-22(26)18-9-4-5-10-19(18)23(24)27/h11-12,14,17-19H,3-10,13,15H2,1-2H3
InChIKeyTYTQHLSCFTYICR-UHFFFAOYSA-N
XLogP3.32
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,7aS)-2-[[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98226607
(3aR,7aS)-2-[[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98226606
(3aR,7aR)-2-[[3-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92888507
(3aR,7aS)-2-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98296377
3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline
CID 104688731
N-cyclooctyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
CID 46296321
(3aS,7aS)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98296286
(3aR,7aR)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 99768692
(3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 96564616
4-methoxy-3-(2-propylpiperidin-1-yl)sulfonylaniline
CID 83053094
5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methoxybenzenesulfonamide
CID 92867209
5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methoxy-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 98296383

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 50769270) is 2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CCC1CCCCN1S(=O)(=O)c1cc(CN2C(=O)C3CCCCC3C2=O)ccc1OC.
What is the InChIKey of 2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is TYTQHLSCFTYICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-3-17-8-6-7-13-25(17)31(28,29)21-14-16(11-12-20(21)30-2)15-24-22(26)18-9-4-5-10-19(18)23(24)27/h11-12,14,17-19H,3-10,13,15H2,1-2H3.
What are the key properties of 2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 448.59 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 50769270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).