N-[1-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]oxyethyl]methanesulfonamide

C14H16N2O5S — CID 87750524

IUPACN-[1-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]oxyethyl]methanesulfonamide
SMILESCC(NS(C)(=O)=O)Oc1c(NCc2ccccc2)c(=O)c1=O
InChIInChI=1S/C14H16N2O5S/c1-9(16-22(2,19)20)21-14-11(12(17)13(14)18)15-8-10-6-4-3-5-7-10/h3-7,9,15-16H,8H2,1-2H3
InChIKeyAHSOJFRVOXWODF-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.17
Rot. Bonds7

About N-[1-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]oxyethyl]methanesulfonamide

N-[1-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]oxyethyl]methanesulfonamide (PubChem CID 87750524) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is N-[1-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]oxyethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]oxyethyl]methanesulfonamide
PubChem CID87750524
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC NameN-[1-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]oxyethyl]methanesulfonamide
SMILESCC(NS(C)(=O)=O)Oc1c(NCc2ccccc2)c(=O)c1=O
InChIInChI=1S/C14H16N2O5S/c1-9(16-22(2,19)20)21-14-11(12(17)13(14)18)15-8-10-6-4-3-5-7-10/h3-7,9,15-16H,8H2,1-2H3
InChIKeyAHSOJFRVOXWODF-UHFFFAOYSA-N
XLogP0.17
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]oxyethyl]methanesulfonamide?
The IUPAC name of N-[1-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]oxyethyl]methanesulfonamide (CID 87750524) is N-[1-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]oxyethyl]methanesulfonamide.
What is the SMILES notation for N-[1-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]oxyethyl]methanesulfonamide?
The canonical SMILES for N-[1-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]oxyethyl]methanesulfonamide is CC(NS(C)(=O)=O)Oc1c(NCc2ccccc2)c(=O)c1=O.
What is the InChIKey of N-[1-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]oxyethyl]methanesulfonamide?
The InChIKey is AHSOJFRVOXWODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-9(16-22(2,19)20)21-14-11(12(17)13(14)18)15-8-10-6-4-3-5-7-10/h3-7,9,15-16H,8H2,1-2H3.
What are the key properties of N-[1-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]oxyethyl]methanesulfonamide?
N-[1-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]oxyethyl]methanesulfonamide has a molecular weight of 324.36 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]oxyethyl]methanesulfonamide is sourced from PubChem (CID 87750524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).