2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(1,3-dioxoisoindol-2-yl)acetamide

C17H12Cl2N2O3S — CID 1262560

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CSCc1c(Cl)cccc1Cl)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12Cl2N2O3S/c18-13-6-3-7-14(19)12(13)8-25-9-15(22)20-21-16(23)10-4-1-2-5-11(10)17(21)24/h1-7H,8-9H2,(H,20,22)
InChIKeyLITSRXATNKIIBM-UHFFFAOYSA-N
MW395.27 g/mol
LogP3.55
Rot. Bonds5

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(1,3-dioxoisoindol-2-yl)acetamide

2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 1262560) has the molecular formula C17H12Cl2N2O3S and a molecular weight of 395.27 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(1,3-dioxoisoindol-2-yl)acetamide
PubChem CID1262560
Molecular FormulaC17H12Cl2N2O3S
Molecular Weight395.27 g/mol
Exact Mass393.99
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CSCc1c(Cl)cccc1Cl)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12Cl2N2O3S/c18-13-6-3-7-14(19)12(13)8-25-9-15(22)20-21-16(23)10-4-1-2-5-11(10)17(21)24/h1-7H,8-9H2,(H,20,22)
InChIKeyLITSRXATNKIIBM-UHFFFAOYSA-N
XLogP3.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(1,3-dioxoisoindol-2-yl)acetamide (CID 1262560) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(1,3-dioxoisoindol-2-yl)acetamide is O=C(CSCc1c(Cl)cccc1Cl)NN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is LITSRXATNKIIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O3S/c18-13-6-3-7-14(19)12(13)8-25-9-15(22)20-21-16(23)10-4-1-2-5-11(10)17(21)24/h1-7H,8-9H2,(H,20,22).
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(1,3-dioxoisoindol-2-yl)acetamide?
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 395.27 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 1262560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).