3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]propanamide

C21H23N3O6S — CID 108572147

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]propanamide
SMILESCCOc1ccc(S(=O)(=O)NCCNC(=O)CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H23N3O6S/c1-2-30-15-7-9-16(10-8-15)31(28,29)23-13-12-22-19(25)11-14-24-20(26)17-5-3-4-6-18(17)21(24)27/h3-10,23H,2,11-14H2,1H3,(H,22,25)
InChIKeyGBEBIJMUYXZKRK-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.17
Rot. Bonds10

About 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]propanamide

3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]propanamide (PubChem CID 108572147) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]propanamide
PubChem CID108572147
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]propanamide
SMILESCCOc1ccc(S(=O)(=O)NCCNC(=O)CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H23N3O6S/c1-2-30-15-7-9-16(10-8-15)31(28,29)23-13-12-22-19(25)11-14-24-20(26)17-5-3-4-6-18(17)21(24)27/h3-10,23H,2,11-14H2,1H3,(H,22,25)
InChIKeyGBEBIJMUYXZKRK-UHFFFAOYSA-N
XLogP1.17
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 2570645
3-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylsulfonylamino)ethyl]propanamide
CID 108572140
N-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108574022
2-(1,3-dioxoisoindol-2-yl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide
CID 9244319
3-[(4-ethoxyphenyl)sulfonylamino]-N-propylpropanamide
CID 18104811
N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]-2-(4-methylphenoxy)acetamide
CID 108574488
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 55398248
N'-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-ethoxybenzohydrazide
CID 8915094
3-(4-chlorophenyl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]propanamide
CID 108574321
N-[6-(1,3-dioxoisoindol-2-yl)hexyl]-4-methoxybenzenesulfonamide
CID 168878182
N-(3-aminopropyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 119408093
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-2-(4-ethoxyphenyl)acetamide
CID 108573109

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]propanamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]propanamide (CID 108572147) is 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]propanamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]propanamide is CCOc1ccc(S(=O)(=O)NCCNC(=O)CCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]propanamide?
The InChIKey is GBEBIJMUYXZKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-2-30-15-7-9-16(10-8-15)31(28,29)23-13-12-22-19(25)11-14-24-20(26)17-5-3-4-6-18(17)21(24)27/h3-10,23H,2,11-14H2,1H3,(H,22,25).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]propanamide?
3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]propanamide has a molecular weight of 445.50 g/mol, XLogP of 1.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]propanamide is sourced from PubChem (CID 108572147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).