5-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-methoxybenzamide

C13H16N2O6S2 — CID 122273597

IUPAC5-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)N2CC3CC2CS3(=O)=O)cc1C(N)=O
InChIInChI=1S/C13H16N2O6S2/c1-21-12-3-2-9(5-11(12)13(14)16)23(19,20)15-6-10-4-8(15)7-22(10,17)18/h2-3,5,8,10H,4,6-7H2,1H3,(H2,14,16)
InChIKeyGDSPBGGPUISJPW-UHFFFAOYSA-N
MW360.41 g/mol
LogP-0.65
Rot. Bonds4

About 5-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-methoxybenzamide

5-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-methoxybenzamide (PubChem CID 122273597) has the molecular formula C13H16N2O6S2 and a molecular weight of 360.41 g/mol. Its IUPAC name is 5-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-methoxybenzamide
PubChem CID122273597
Molecular FormulaC13H16N2O6S2
Molecular Weight360.41 g/mol
Exact Mass360.04
IUPAC Name5-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)N2CC3CC2CS3(=O)=O)cc1C(N)=O
InChIInChI=1S/C13H16N2O6S2/c1-21-12-3-2-9(5-11(12)13(14)16)23(19,20)15-6-10-4-8(15)7-22(10,17)18/h2-3,5,8,10H,4,6-7H2,1H3,(H2,14,16)
InChIKeyGDSPBGGPUISJPW-UHFFFAOYSA-N
XLogP-0.65
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-methoxybenzamide with MolForge

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Related Compounds

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CID 171134280
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2-[1-(3-carbamoyl-4-methoxyphenyl)sulfonylpiperidin-4-yl]acetic acid
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CID 122345792
5-(4-amino-3-methylpiperidin-1-yl)sulfonyl-2-methoxybenzamide
CID 119983942
2-methoxy-5-[4-(methylamino)piperidin-1-yl]sulfonylbenzamide;hydrochloride
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2-methoxy-5-sulfamoylbenzamide;hydrochloride
CID 22748858
5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride
CID 119989115
1-[4-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione
CID 122245321

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-methoxybenzamide?
The IUPAC name of 5-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-methoxybenzamide (CID 122273597) is 5-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-methoxybenzamide.
What is the SMILES notation for 5-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-methoxybenzamide?
The canonical SMILES for 5-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-methoxybenzamide is COc1ccc(S(=O)(=O)N2CC3CC2CS3(=O)=O)cc1C(N)=O.
What is the InChIKey of 5-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-methoxybenzamide?
The InChIKey is GDSPBGGPUISJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6S2/c1-21-12-3-2-9(5-11(12)13(14)16)23(19,20)15-6-10-4-8(15)7-22(10,17)18/h2-3,5,8,10H,4,6-7H2,1H3,(H2,14,16).
What are the key properties of 5-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-methoxybenzamide?
5-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-methoxybenzamide has a molecular weight of 360.41 g/mol, XLogP of -0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-methoxybenzamide is sourced from PubChem (CID 122273597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).