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

C24H26N2O5S — CID 46296224

IUPACN-(4-acetylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2cc(CN3C(=O)C4CCCCC4C3=O)ccc2C)cc1
InChIInChI=1S/C24H26N2O5S/c1-15-7-8-17(14-26-23(28)20-5-3-4-6-21(20)24(26)29)13-22(15)32(30,31)25-19-11-9-18(10-12-19)16(2)27/h7-13,20-21,25H,3-6,14H2,1-2H3
InChIKeyKIPGTALRVCQNQB-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.67
Rot. Bonds6

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

N-(4-acetylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide (PubChem CID 46296224) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-(4-acetylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
PubChem CID46296224
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC NameN-(4-acetylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2cc(CN3C(=O)C4CCCCC4C3=O)ccc2C)cc1
InChIInChI=1S/C24H26N2O5S/c1-15-7-8-17(14-26-23(28)20-5-3-4-6-21(20)24(26)29)13-22(15)32(30,31)25-19-11-9-18(10-12-19)16(2)27/h7-13,20-21,25H,3-6,14H2,1-2H3
InChIKeyKIPGTALRVCQNQB-UHFFFAOYSA-N
XLogP3.67
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methylphenyl]sulfonylamino]benzoate
CID 98226714
N-(3-chloro-4-methylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 46296265
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methyl-N-[4-(1,2-oxazol-5-yl)phenyl]benzenesulfonamide
CID 92888479
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methylbenzenesulfonamide
CID 98226698
5-[[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methylbenzenesulfonamide
CID 98226697
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide
CID 98296093
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclopentyl-2-methylbenzenesulfonamide
CID 98226805
N-cycloheptyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 46296241
5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methyl-N-propylbenzenesulfonamide
CID 50769217
5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclohexyl-2-methylbenzenesulfonamide
CID 98296100
5-[[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(5-chloro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 98226779
5-[[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-fluoro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 98226657

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of N-(4-acetylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide (CID 46296224) is N-(4-acetylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-acetylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-(4-acetylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide is CC(=O)c1ccc(NS(=O)(=O)c2cc(CN3C(=O)C4CCCCC4C3=O)ccc2C)cc1.
What is the InChIKey of N-(4-acetylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is KIPGTALRVCQNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-15-7-8-17(14-26-23(28)20-5-3-4-6-21(20)24(26)29)13-22(15)32(30,31)25-19-11-9-18(10-12-19)16(2)27/h7-13,20-21,25H,3-6,14H2,1-2H3.
What are the key properties of N-(4-acetylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide?
N-(4-acetylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide has a molecular weight of 454.55 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 46296224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).