N-[1,3-dioxo-2-(2-phenoxyethyl)isoindol-5-yl]-4-methylbenzenesulfonamide

C23H20N2O5S — CID 71579618

IUPACN-[1,3-dioxo-2-(2-phenoxyethyl)isoindol-5-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CCOc2ccccc2)C3=O)cc1
InChIInChI=1S/C23H20N2O5S/c1-16-7-10-19(11-8-16)31(28,29)24-17-9-12-20-21(15-17)23(27)25(22(20)26)13-14-30-18-5-3-2-4-6-18/h2-12,15,24H,13-14H2,1H3
InChIKeyNSUJBJVDUODDMA-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.47
Rot. Bonds7

About N-[1,3-dioxo-2-(2-phenoxyethyl)isoindol-5-yl]-4-methylbenzenesulfonamide

N-[1,3-dioxo-2-(2-phenoxyethyl)isoindol-5-yl]-4-methylbenzenesulfonamide (PubChem CID 71579618) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[1,3-dioxo-2-(2-phenoxyethyl)isoindol-5-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1,3-dioxo-2-(2-phenoxyethyl)isoindol-5-yl]-4-methylbenzenesulfonamide
PubChem CID71579618
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC NameN-[1,3-dioxo-2-(2-phenoxyethyl)isoindol-5-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CCOc2ccccc2)C3=O)cc1
InChIInChI=1S/C23H20N2O5S/c1-16-7-10-19(11-8-16)31(28,29)24-17-9-12-20-21(15-17)23(27)25(22(20)26)13-14-30-18-5-3-2-4-6-18/h2-12,15,24H,13-14H2,1H3
InChIKeyNSUJBJVDUODDMA-UHFFFAOYSA-N
XLogP3.47
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.47
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-[1,3-dioxo-2-(2-phenoxyethyl)isoindol-5-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1,3-dioxo-2-(2-phenoxyethyl)isoindol-5-yl]-4-methylbenzenesulfonamide (CID 71579618) is N-[1,3-dioxo-2-(2-phenoxyethyl)isoindol-5-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1,3-dioxo-2-(2-phenoxyethyl)isoindol-5-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1,3-dioxo-2-(2-phenoxyethyl)isoindol-5-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CCOc2ccccc2)C3=O)cc1.
What is the InChIKey of N-[1,3-dioxo-2-(2-phenoxyethyl)isoindol-5-yl]-4-methylbenzenesulfonamide?
The InChIKey is NSUJBJVDUODDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-16-7-10-19(11-8-16)31(28,29)24-17-9-12-20-21(15-17)23(27)25(22(20)26)13-14-30-18-5-3-2-4-6-18/h2-12,15,24H,13-14H2,1H3.
What are the key properties of N-[1,3-dioxo-2-(2-phenoxyethyl)isoindol-5-yl]-4-methylbenzenesulfonamide?
N-[1,3-dioxo-2-(2-phenoxyethyl)isoindol-5-yl]-4-methylbenzenesulfonamide has a molecular weight of 436.49 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dioxo-2-(2-phenoxyethyl)isoindol-5-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 71579618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).