4-bromo-N-(1-methyl-2,6-dioxopiperidin-3-yl)-2-sulfanylbenzamide

C13H13BrN2O3S — CID 107031626

IUPAC4-bromo-N-(1-methyl-2,6-dioxopiperidin-3-yl)-2-sulfanylbenzamide
SMILESCN1C(=O)CCC(NC(=O)c2ccc(Br)cc2S)C1=O
InChIInChI=1S/C13H13BrN2O3S/c1-16-11(17)5-4-9(13(16)19)15-12(18)8-3-2-7(14)6-10(8)20/h2-3,6,9,20H,4-5H2,1H3,(H,15,18)
InChIKeyGTEDCZAERHJRDH-UHFFFAOYSA-N
MW357.23 g/mol
LogP1.62
Rot. Bonds2

About 4-bromo-N-(1-methyl-2,6-dioxopiperidin-3-yl)-2-sulfanylbenzamide

4-bromo-N-(1-methyl-2,6-dioxopiperidin-3-yl)-2-sulfanylbenzamide (PubChem CID 107031626) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is 4-bromo-N-(1-methyl-2,6-dioxopiperidin-3-yl)-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(1-methyl-2,6-dioxopiperidin-3-yl)-2-sulfanylbenzamide
PubChem CID107031626
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Name4-bromo-N-(1-methyl-2,6-dioxopiperidin-3-yl)-2-sulfanylbenzamide
SMILESCN1C(=O)CCC(NC(=O)c2ccc(Br)cc2S)C1=O
InChIInChI=1S/C13H13BrN2O3S/c1-16-11(17)5-4-9(13(16)19)15-12(18)8-3-2-7(14)6-10(8)20/h2-3,6,9,20H,4-5H2,1H3,(H,15,18)
InChIKeyGTEDCZAERHJRDH-UHFFFAOYSA-N
XLogP1.62
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-methyl-2,6-dioxopiperidin-3-yl)-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-(1-methyl-2,6-dioxopiperidin-3-yl)-2-sulfanylbenzamide (CID 107031626) is 4-bromo-N-(1-methyl-2,6-dioxopiperidin-3-yl)-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-(1-methyl-2,6-dioxopiperidin-3-yl)-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-(1-methyl-2,6-dioxopiperidin-3-yl)-2-sulfanylbenzamide is CN1C(=O)CCC(NC(=O)c2ccc(Br)cc2S)C1=O.
What is the InChIKey of 4-bromo-N-(1-methyl-2,6-dioxopiperidin-3-yl)-2-sulfanylbenzamide?
The InChIKey is GTEDCZAERHJRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-16-11(17)5-4-9(13(16)19)15-12(18)8-3-2-7(14)6-10(8)20/h2-3,6,9,20H,4-5H2,1H3,(H,15,18).
What are the key properties of 4-bromo-N-(1-methyl-2,6-dioxopiperidin-3-yl)-2-sulfanylbenzamide?
4-bromo-N-(1-methyl-2,6-dioxopiperidin-3-yl)-2-sulfanylbenzamide has a molecular weight of 357.23 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-methyl-2,6-dioxopiperidin-3-yl)-2-sulfanylbenzamide is sourced from PubChem (CID 107031626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).