N-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]-2-phenylsulfanylacetamide

C22H16N2O4S — CID 1293809

IUPACN-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1
InChIInChI=1S/C22H16N2O4S/c25-20(13-29-17-4-2-1-3-5-17)23-14-6-8-15(9-7-14)28-16-10-11-18-19(12-16)22(27)24-21(18)26/h1-12H,13H2,(H,23,25)(H,24,26,27)
InChIKeyMFOVQHNVWYJKMO-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.09
Rot. Bonds6

About N-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]-2-phenylsulfanylacetamide

N-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]-2-phenylsulfanylacetamide (PubChem CID 1293809) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]-2-phenylsulfanylacetamide
PubChem CID1293809
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC NameN-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1
InChIInChI=1S/C22H16N2O4S/c25-20(13-29-17-4-2-1-3-5-17)23-14-6-8-15(9-7-14)28-16-10-11-18-19(12-16)22(27)24-21(18)26/h1-12H,13H2,(H,23,25)(H,24,26,27)
InChIKeyMFOVQHNVWYJKMO-UHFFFAOYSA-N
XLogP4.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.09
H-Bond Donors ≤ 52
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-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]-2-phenylsulfanylacetamide (CID 1293809) is N-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1.
What is the InChIKey of N-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]-2-phenylsulfanylacetamide?
The InChIKey is MFOVQHNVWYJKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S/c25-20(13-29-17-4-2-1-3-5-17)23-14-6-8-15(9-7-14)28-16-10-11-18-19(12-16)22(27)24-21(18)26/h1-12H,13H2,(H,23,25)(H,24,26,27).
What are the key properties of N-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]-2-phenylsulfanylacetamide?
N-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]-2-phenylsulfanylacetamide has a molecular weight of 404.45 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 1293809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).