N-(1-adamantyl)-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide

C24H24N2O4S — CID 168519033

IUPACN-(1-adamantyl)-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide
SMILESO=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H24N2O4S/c27-22-20-3-1-2-4-21(20)23(28)26(22)18-5-7-19(8-6-18)31(29,30)25-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-8,15-17,25H,9-14H2
InChIKeyVVQXQYABLOTLIX-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.73
Rot. Bonds4

About N-(1-adamantyl)-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide

N-(1-adamantyl)-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide (PubChem CID 168519033) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is N-(1-adamantyl)-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide
PubChem CID168519033
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC NameN-(1-adamantyl)-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide
SMILESO=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H24N2O4S/c27-22-20-3-1-2-4-21(20)23(28)26(22)18-5-7-19(8-6-18)31(29,30)25-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-8,15-17,25H,9-14H2
InChIKeyVVQXQYABLOTLIX-UHFFFAOYSA-N
XLogP3.73
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-adamantyl)-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide?
The IUPAC name of N-(1-adamantyl)-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide (CID 168519033) is N-(1-adamantyl)-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(1-adamantyl)-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide?
The canonical SMILES for N-(1-adamantyl)-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide is O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-(1-adamantyl)-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide?
The InChIKey is VVQXQYABLOTLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c27-22-20-3-1-2-4-21(20)23(28)26(22)18-5-7-19(8-6-18)31(29,30)25-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-8,15-17,25H,9-14H2.
What are the key properties of N-(1-adamantyl)-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide?
N-(1-adamantyl)-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide has a molecular weight of 436.53 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide is sourced from PubChem (CID 168519033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).