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

C23H32N2O4S — CID 46296241

IUPACN-cycloheptyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(CN2C(=O)C3CCCCC3C2=O)cc1S(=O)(=O)NC1CCCCCC1
InChIInChI=1S/C23H32N2O4S/c1-16-12-13-17(15-25-22(26)19-10-6-7-11-20(19)23(25)27)14-21(16)30(28,29)24-18-8-4-2-3-5-9-18/h12-14,18-20,24H,2-11,15H2,1H3
InChIKeyQHVBNYVKYULRHE-UHFFFAOYSA-N
MW432.59 g/mol
LogP3.67
Rot. Bonds5

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

N-cycloheptyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide (PubChem CID 46296241) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-cycloheptyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-cycloheptyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
PubChem CID46296241
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC NameN-cycloheptyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(CN2C(=O)C3CCCCC3C2=O)cc1S(=O)(=O)NC1CCCCCC1
InChIInChI=1S/C23H32N2O4S/c1-16-12-13-17(15-25-22(26)19-10-6-7-11-20(19)23(25)27)14-21(16)30(28,29)24-18-8-4-2-3-5-9-18/h12-14,18-20,24H,2-11,15H2,1H3
InChIKeyQHVBNYVKYULRHE-UHFFFAOYSA-N
XLogP3.67
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclohexyl-2-methylbenzenesulfonamide
CID 98296100
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclopentyl-2-methylbenzenesulfonamide
CID 98226805
N-cyclooctyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
CID 46296321
5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methyl-N-propylbenzenesulfonamide
CID 50769217
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 N-cycloheptyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of N-cycloheptyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide (CID 46296241) is N-cycloheptyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-cycloheptyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-cycloheptyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide is Cc1ccc(CN2C(=O)C3CCCCC3C2=O)cc1S(=O)(=O)NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is QHVBNYVKYULRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-16-12-13-17(15-25-22(26)19-10-6-7-11-20(19)23(25)27)14-21(16)30(28,29)24-18-8-4-2-3-5-9-18/h12-14,18-20,24H,2-11,15H2,1H3.
What are the key properties of N-cycloheptyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide?
N-cycloheptyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide has a molecular weight of 432.59 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 46296241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).