5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide

C26H30N2O5S — CID 46296349

IUPAC5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
SMILESCOc1ccc(CN2C(=O)C3CCCCC3C2=O)cc1S(=O)(=O)NC1CCCc2ccccc21
InChIInChI=1S/C26H30N2O5S/c1-33-23-14-13-17(16-28-25(29)20-10-4-5-11-21(20)26(28)30)15-24(23)34(31,32)27-22-12-6-8-18-7-2-3-9-19(18)22/h2-3,7,9,13-15,20-22,27H,4-6,8,10-12,16H2,1H3
InChIKeyMGVQICLROYASIF-UHFFFAOYSA-N
MW482.60 g/mol
LogP3.73
Rot. Bonds6

About 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide

5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide (PubChem CID 46296349) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
PubChem CID46296349
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC Name5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
SMILESCOc1ccc(CN2C(=O)C3CCCCC3C2=O)cc1S(=O)(=O)NC1CCCc2ccccc21
InChIInChI=1S/C26H30N2O5S/c1-33-23-14-13-17(16-28-25(29)20-10-4-5-11-21(20)26(28)30)15-24(23)34(31,32)27-22-12-6-8-18-7-2-3-9-19(18)22/h2-3,7,9,13-15,20-22,27H,4-6,8,10-12,16H2,1H3
InChIKeyMGVQICLROYASIF-UHFFFAOYSA-N
XLogP3.73
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide with MolForge

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Related Compounds

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
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
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methoxy-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 98296384
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,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-chloro-2-methylphenyl)-2-methoxybenzenesulfonamide
CID 98296246
5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-fluoro-2-methylphenyl)-2-methoxybenzenesulfonamide
CID 98296364
3-bromo-4-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 43916531
3-bromo-4-methoxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 30325571
N-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
CID 46296331
(3aR,7aS)-2-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98296377
(3aR,7aR)-2-[[3-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92888507

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide?
The IUPAC name of 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide (CID 46296349) is 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide.
What is the SMILES notation for 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide?
The canonical SMILES for 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide is COc1ccc(CN2C(=O)C3CCCCC3C2=O)cc1S(=O)(=O)NC1CCCc2ccccc21.
What is the InChIKey of 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide?
The InChIKey is MGVQICLROYASIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-33-23-14-13-17(16-28-25(29)20-10-4-5-11-21(20)26(28)30)15-24(23)34(31,32)27-22-12-6-8-18-7-2-3-9-19(18)22/h2-3,7,9,13-15,20-22,27H,4-6,8,10-12,16H2,1H3.
What are the key properties of 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide?
5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide has a molecular weight of 482.60 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide is sourced from PubChem (CID 46296349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).