4,5-diamino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3a,4-dihydroisoindole-1,3-dione

C20H25N3O6S — CID 141040910

IUPAC4,5-diamino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3a,4-dihydroisoindole-1,3-dione
SMILESCCOc1cc(C(CS(C)(=O)=O)N2C(=O)C3=CC=C(N)C(N)C3C2=O)ccc1OC
InChIInChI=1S/C20H25N3O6S/c1-4-29-16-9-11(5-8-15(16)28-2)14(10-30(3,26)27)23-19(24)12-6-7-13(21)18(22)17(12)20(23)25/h5-9,14,17-18H,4,10,21-22H2,1-3H3
InChIKeyTVXOTQQHVSYNAE-UHFFFAOYSA-N
MW435.50 g/mol
LogP0.27
Rot. Bonds7

About 4,5-diamino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3a,4-dihydroisoindole-1,3-dione

4,5-diamino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3a,4-dihydroisoindole-1,3-dione (PubChem CID 141040910) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is 4,5-diamino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3a,4-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name4,5-diamino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3a,4-dihydroisoindole-1,3-dione
PubChem CID141040910
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name4,5-diamino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3a,4-dihydroisoindole-1,3-dione
SMILESCCOc1cc(C(CS(C)(=O)=O)N2C(=O)C3=CC=C(N)C(N)C3C2=O)ccc1OC
InChIInChI=1S/C20H25N3O6S/c1-4-29-16-9-11(5-8-15(16)28-2)14(10-30(3,26)27)23-19(24)12-6-7-13(21)18(22)17(12)20(23)25/h5-9,14,17-18H,4,10,21-22H2,1-3H3
InChIKeyTVXOTQQHVSYNAE-UHFFFAOYSA-N
XLogP0.27
TPSA142.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3a,4-dihydroisoindole-1,3-dione?
The IUPAC name of 4,5-diamino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3a,4-dihydroisoindole-1,3-dione (CID 141040910) is 4,5-diamino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3a,4-dihydroisoindole-1,3-dione.
What is the SMILES notation for 4,5-diamino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3a,4-dihydroisoindole-1,3-dione?
The canonical SMILES for 4,5-diamino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3a,4-dihydroisoindole-1,3-dione is CCOc1cc(C(CS(C)(=O)=O)N2C(=O)C3=CC=C(N)C(N)C3C2=O)ccc1OC.
What is the InChIKey of 4,5-diamino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3a,4-dihydroisoindole-1,3-dione?
The InChIKey is TVXOTQQHVSYNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-4-29-16-9-11(5-8-15(16)28-2)14(10-30(3,26)27)23-19(24)12-6-7-13(21)18(22)17(12)20(23)25/h5-9,14,17-18H,4,10,21-22H2,1-3H3.
What are the key properties of 4,5-diamino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3a,4-dihydroisoindole-1,3-dione?
4,5-diamino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3a,4-dihydroisoindole-1,3-dione has a molecular weight of 435.50 g/mol, XLogP of 0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3a,4-dihydroisoindole-1,3-dione is sourced from PubChem (CID 141040910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).