2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-N-methyl-N-(3-methylphenyl)ethanesulfonamide

C20H22N2O5S — CID 154759600

IUPAC2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-N-methyl-N-(3-methylphenyl)ethanesulfonamide
SMILESCc1cccc(N(C)S(=O)(=O)CCOCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H22N2O5S/c1-15-6-5-7-16(14-15)21(2)28(25,26)13-12-27-11-10-22-19(23)17-8-3-4-9-18(17)20(22)24/h3-9,14H,10-13H2,1-2H3
InChIKeyOBBTYZLXWJZBKE-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.07
Rot. Bonds8

About 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-N-methyl-N-(3-methylphenyl)ethanesulfonamide

2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-N-methyl-N-(3-methylphenyl)ethanesulfonamide (PubChem CID 154759600) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-N-methyl-N-(3-methylphenyl)ethanesulfonamide.

Molecular Properties

Compound Name2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-N-methyl-N-(3-methylphenyl)ethanesulfonamide
PubChem CID154759600
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-N-methyl-N-(3-methylphenyl)ethanesulfonamide
SMILESCc1cccc(N(C)S(=O)(=O)CCOCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H22N2O5S/c1-15-6-5-7-16(14-15)21(2)28(25,26)13-12-27-11-10-22-19(23)17-8-3-4-9-18(17)20(22)24/h3-9,14H,10-13H2,1-2H3
InChIKeyOBBTYZLXWJZBKE-UHFFFAOYSA-N
XLogP2.07
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-N-methyl-N-(3-methylphenyl)ethanesulfonamide?
The IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-N-methyl-N-(3-methylphenyl)ethanesulfonamide (CID 154759600) is 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-N-methyl-N-(3-methylphenyl)ethanesulfonamide.
What is the SMILES notation for 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-N-methyl-N-(3-methylphenyl)ethanesulfonamide?
The canonical SMILES for 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-N-methyl-N-(3-methylphenyl)ethanesulfonamide is Cc1cccc(N(C)S(=O)(=O)CCOCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-N-methyl-N-(3-methylphenyl)ethanesulfonamide?
The InChIKey is OBBTYZLXWJZBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-15-6-5-7-16(14-15)21(2)28(25,26)13-12-27-11-10-22-19(23)17-8-3-4-9-18(17)20(22)24/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-N-methyl-N-(3-methylphenyl)ethanesulfonamide?
2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-N-methyl-N-(3-methylphenyl)ethanesulfonamide has a molecular weight of 402.47 g/mol, XLogP of 2.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-N-methyl-N-(3-methylphenyl)ethanesulfonamide is sourced from PubChem (CID 154759600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).