N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-chloro-5-fluorobenzenesulfonamide

C13H16ClFN2O3S — CID 105400516

IUPACN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-chloro-5-fluorobenzenesulfonamide
SMILESNC1C2CCCOC2C1NS(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C13H16ClFN2O3S/c14-9-4-3-7(15)6-10(9)21(18,19)17-12-11(16)8-2-1-5-20-13(8)12/h3-4,6,8,11-13,17H,1-2,5,16H2
InChIKeyUARUBAWUFJJVDT-UHFFFAOYSA-N
MW334.80 g/mol
LogP1.26
Rot. Bonds3

About N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-chloro-5-fluorobenzenesulfonamide

N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-chloro-5-fluorobenzenesulfonamide (PubChem CID 105400516) has the molecular formula C13H16ClFN2O3S and a molecular weight of 334.80 g/mol. Its IUPAC name is N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-chloro-5-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-chloro-5-fluorobenzenesulfonamide
PubChem CID105400516
Molecular FormulaC13H16ClFN2O3S
Molecular Weight334.80 g/mol
Exact Mass334.06
IUPAC NameN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-chloro-5-fluorobenzenesulfonamide
SMILESNC1C2CCCOC2C1NS(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C13H16ClFN2O3S/c14-9-4-3-7(15)6-10(9)21(18,19)17-12-11(16)8-2-1-5-20-13(8)12/h3-4,6,8,11-13,17H,1-2,5,16H2
InChIKeyUARUBAWUFJJVDT-UHFFFAOYSA-N
XLogP1.26
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-chloro-5-fluorobenzenesulfonamide?
The IUPAC name of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-chloro-5-fluorobenzenesulfonamide (CID 105400516) is N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-chloro-5-fluorobenzenesulfonamide.
What is the SMILES notation for N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-chloro-5-fluorobenzenesulfonamide?
The canonical SMILES for N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-chloro-5-fluorobenzenesulfonamide is NC1C2CCCOC2C1NS(=O)(=O)c1cc(F)ccc1Cl.
What is the InChIKey of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-chloro-5-fluorobenzenesulfonamide?
The InChIKey is UARUBAWUFJJVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3S/c14-9-4-3-7(15)6-10(9)21(18,19)17-12-11(16)8-2-1-5-20-13(8)12/h3-4,6,8,11-13,17H,1-2,5,16H2.
What are the key properties of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-chloro-5-fluorobenzenesulfonamide?
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-chloro-5-fluorobenzenesulfonamide has a molecular weight of 334.80 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-chloro-5-fluorobenzenesulfonamide is sourced from PubChem (CID 105400516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).