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

C21H28N2O4S — CID 98226805

IUPAC5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclopentyl-2-methylbenzenesulfonamide
SMILESCc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)NC1CCCC1
InChIInChI=1S/C21H28N2O4S/c1-14-10-11-15(12-19(14)28(26,27)22-16-6-2-3-7-16)13-23-20(24)17-8-4-5-9-18(17)21(23)25/h10-12,16-18,22H,2-9,13H2,1H3/t17-,18-/m0/s1
InChIKeyCSYRKCRRUKMASE-ROUUACIJSA-N
MW404.53 g/mol
LogP2.89
Rot. Bonds5

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

5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclopentyl-2-methylbenzenesulfonamide (PubChem CID 98226805) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclopentyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclopentyl-2-methylbenzenesulfonamide
PubChem CID98226805
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclopentyl-2-methylbenzenesulfonamide
SMILESCc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)NC1CCCC1
InChIInChI=1S/C21H28N2O4S/c1-14-10-11-15(12-19(14)28(26,27)22-16-6-2-3-7-16)13-23-20(24)17-8-4-5-9-18(17)21(23)25/h10-12,16-18,22H,2-9,13H2,1H3/t17-,18-/m0/s1
InChIKeyCSYRKCRRUKMASE-ROUUACIJSA-N
XLogP2.89
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclopentyl-2-methylbenzenesulfonamide with MolForge

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Related Compounds

N-cycloheptyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 46296241
5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclohexyl-2-methylbenzenesulfonamide
CID 98296100
5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methyl-N-propylbenzenesulfonamide
CID 50769217
N-cyclooctyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
CID 46296321
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,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide
CID 98226740
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-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[(2S)-butan-2-yl]-2-methylbenzenesulfonamide
CID 129424606
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-pyridin-2-ylbenzenesulfonamide
CID 98296234
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 98226785
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

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclopentyl-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclopentyl-2-methylbenzenesulfonamide (CID 98226805) is 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclopentyl-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclopentyl-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclopentyl-2-methylbenzenesulfonamide is Cc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)NC1CCCC1.
What is the InChIKey of 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclopentyl-2-methylbenzenesulfonamide?
The InChIKey is CSYRKCRRUKMASE-ROUUACIJSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-14-10-11-15(12-19(14)28(26,27)22-16-6-2-3-7-16)13-23-20(24)17-8-4-5-9-18(17)21(23)25/h10-12,16-18,22H,2-9,13H2,1H3/t17-,18-/m0/s1.
What are the key properties of 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclopentyl-2-methylbenzenesulfonamide?
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclopentyl-2-methylbenzenesulfonamide has a molecular weight of 404.53 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclopentyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 98226805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).