N-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide

C24H26N2O7S — CID 46296331

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(CN2C(=O)C3CCCCC3C2=O)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H26N2O7S/c1-31-20-9-7-16(13-26-23(27)17-4-2-3-5-18(17)24(26)28)11-22(20)34(29,30)25-12-15-6-8-19-21(10-15)33-14-32-19/h6-11,17-18,25H,2-5,12-14H2,1H3
InChIKeyLGIZDPDIQQYZRB-UHFFFAOYSA-N
MW486.55 g/mol
LogP2.58
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide (PubChem CID 46296331) has the molecular formula C24H26N2O7S and a molecular weight of 486.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
PubChem CID46296331
Molecular FormulaC24H26N2O7S
Molecular Weight486.55 g/mol
Exact Mass486.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(CN2C(=O)C3CCCCC3C2=O)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H26N2O7S/c1-31-20-9-7-16(13-26-23(27)17-4-2-3-5-18(17)24(26)28)11-22(20)34(29,30)25-12-15-6-8-19-21(10-15)33-14-32-19/h6-11,17-18,25H,2-5,12-14H2,1H3
InChIKeyLGIZDPDIQQYZRB-UHFFFAOYSA-N
XLogP2.58
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide 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

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
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502
N-cyclooctyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
CID 46296321
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxybenzenesulfonamide
CID 51169759
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid
CID 45413467
(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
5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methoxybenzenesulfonamide
CID 92867209
(3aR,7aS)-2-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98296377
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide (CID 46296331) is N-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide is COc1ccc(CN2C(=O)C3CCCCC3C2=O)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide?
The InChIKey is LGIZDPDIQQYZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7S/c1-31-20-9-7-16(13-26-23(27)17-4-2-3-5-18(17)24(26)28)11-22(20)34(29,30)25-12-15-6-8-19-21(10-15)33-14-32-19/h6-11,17-18,25H,2-5,12-14H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide has a molecular weight of 486.55 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 46296331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).