4-[7-(6-bromohexylsulfanyl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

C20H27BrN2O3S — CID 166921268

IUPAC4-[7-(6-bromohexylsulfanyl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
SMILESCC(CCC(=O)NC=O)N1Cc2c(SCCCCCCBr)cccc2C1=O
InChIInChI=1S/C20H27BrN2O3S/c1-15(9-10-19(25)22-14-24)23-13-17-16(20(23)26)7-6-8-18(17)27-12-5-3-2-4-11-21/h6-8,14-15H,2-5,9-13H2,1H3,(H,22,24,25)
InChIKeyROWGURJVACIESQ-UHFFFAOYSA-N
MW455.42 g/mol
LogP4.13
Rot. Bonds12

About 4-[7-(6-bromohexylsulfanyl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

4-[7-(6-bromohexylsulfanyl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (PubChem CID 166921268) has the molecular formula C20H27BrN2O3S and a molecular weight of 455.42 g/mol. Its IUPAC name is 4-[7-(6-bromohexylsulfanyl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.

Molecular Properties

Compound Name4-[7-(6-bromohexylsulfanyl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
PubChem CID166921268
Molecular FormulaC20H27BrN2O3S
Molecular Weight455.42 g/mol
Exact Mass454.09
IUPAC Name4-[7-(6-bromohexylsulfanyl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
SMILESCC(CCC(=O)NC=O)N1Cc2c(SCCCCCCBr)cccc2C1=O
InChIInChI=1S/C20H27BrN2O3S/c1-15(9-10-19(25)22-14-24)23-13-17-16(20(23)26)7-6-8-18(17)27-12-5-3-2-4-11-21/h6-8,14-15H,2-5,9-13H2,1H3,(H,22,24,25)
InChIKeyROWGURJVACIESQ-UHFFFAOYSA-N
XLogP4.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(6-bromohexylsulfanyl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The IUPAC name of 4-[7-(6-bromohexylsulfanyl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (CID 166921268) is 4-[7-(6-bromohexylsulfanyl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.
What is the SMILES notation for 4-[7-(6-bromohexylsulfanyl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The canonical SMILES for 4-[7-(6-bromohexylsulfanyl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is CC(CCC(=O)NC=O)N1Cc2c(SCCCCCCBr)cccc2C1=O.
What is the InChIKey of 4-[7-(6-bromohexylsulfanyl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The InChIKey is ROWGURJVACIESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O3S/c1-15(9-10-19(25)22-14-24)23-13-17-16(20(23)26)7-6-8-18(17)27-12-5-3-2-4-11-21/h6-8,14-15H,2-5,9-13H2,1H3,(H,22,24,25).
What are the key properties of 4-[7-(6-bromohexylsulfanyl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
4-[7-(6-bromohexylsulfanyl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide has a molecular weight of 455.42 g/mol, XLogP of 4.13, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(6-bromohexylsulfanyl)-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 166921268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).