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

C24H34N2O5S — CID 46296321

IUPACN-cyclooctyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(CN2C(=O)C3CCCCC3C2=O)cc1S(=O)(=O)NC1CCCCCCC1
InChIInChI=1S/C24H34N2O5S/c1-31-21-14-13-17(16-26-23(27)19-11-7-8-12-20(19)24(26)28)15-22(21)32(29,30)25-18-9-5-3-2-4-6-10-18/h13-15,18-20,25H,2-12,16H2,1H3
InChIKeyOSZDENGGOOHVJX-UHFFFAOYSA-N
MW462.61 g/mol
LogP3.76
Rot. Bonds6

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

N-cyclooctyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide (PubChem CID 46296321) has the molecular formula C24H34N2O5S and a molecular weight of 462.61 g/mol. Its IUPAC name is N-cyclooctyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-cyclooctyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
PubChem CID46296321
Molecular FormulaC24H34N2O5S
Molecular Weight462.61 g/mol
Exact Mass462.22
IUPAC NameN-cyclooctyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(CN2C(=O)C3CCCCC3C2=O)cc1S(=O)(=O)NC1CCCCCCC1
InChIInChI=1S/C24H34N2O5S/c1-31-21-14-13-17(16-26-23(27)19-11-7-8-12-20(19)24(26)28)15-22(21)32(29,30)25-18-9-5-3-2-4-6-10-18/h13-15,18-20,25H,2-12,16H2,1H3
InChIKeyOSZDENGGOOHVJX-UHFFFAOYSA-N
XLogP3.76
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-cyclooctyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide (CID 46296321) is N-cyclooctyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-cyclooctyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-cyclooctyl-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)NC1CCCCCCC1.
What is the InChIKey of N-cyclooctyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide?
The InChIKey is OSZDENGGOOHVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O5S/c1-31-21-14-13-17(16-26-23(27)19-11-7-8-12-20(19)24(26)28)15-22(21)32(29,30)25-18-9-5-3-2-4-6-10-18/h13-15,18-20,25H,2-12,16H2,1H3.
What are the key properties of N-cyclooctyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide?
N-cyclooctyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide has a molecular weight of 462.61 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 46296321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).