N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-bromo-4,6-difluorobenzenesulfonamide

C12H13BrF2N2O3S — CID 66196344

IUPACN-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-bromo-4,6-difluorobenzenesulfonamide
SMILESNC1C2CCOC2C1NS(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H13BrF2N2O3S/c13-7-3-5(14)4-8(15)12(7)21(18,19)17-10-9(16)6-1-2-20-11(6)10/h3-4,6,9-11,17H,1-2,16H2
InChIKeyHWNFXGFVXUZIDC-UHFFFAOYSA-N
MW383.21 g/mol
LogP1.12
Rot. Bonds3

About N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-bromo-4,6-difluorobenzenesulfonamide

N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-bromo-4,6-difluorobenzenesulfonamide (PubChem CID 66196344) has the molecular formula C12H13BrF2N2O3S and a molecular weight of 383.21 g/mol. Its IUPAC name is N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-bromo-4,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-bromo-4,6-difluorobenzenesulfonamide
PubChem CID66196344
Molecular FormulaC12H13BrF2N2O3S
Molecular Weight383.21 g/mol
Exact Mass381.98
IUPAC NameN-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-bromo-4,6-difluorobenzenesulfonamide
SMILESNC1C2CCOC2C1NS(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H13BrF2N2O3S/c13-7-3-5(14)4-8(15)12(7)21(18,19)17-10-9(16)6-1-2-20-11(6)10/h3-4,6,9-11,17H,1-2,16H2
InChIKeyHWNFXGFVXUZIDC-UHFFFAOYSA-N
XLogP1.12
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-bromo-4,6-difluorobenzenesulfonamide?
The IUPAC name of N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-bromo-4,6-difluorobenzenesulfonamide (CID 66196344) is N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-bromo-4,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-bromo-4,6-difluorobenzenesulfonamide?
The canonical SMILES for N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-bromo-4,6-difluorobenzenesulfonamide is NC1C2CCOC2C1NS(=O)(=O)c1c(F)cc(F)cc1Br.
What is the InChIKey of N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-bromo-4,6-difluorobenzenesulfonamide?
The InChIKey is HWNFXGFVXUZIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O3S/c13-7-3-5(14)4-8(15)12(7)21(18,19)17-10-9(16)6-1-2-20-11(6)10/h3-4,6,9-11,17H,1-2,16H2.
What are the key properties of N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-bromo-4,6-difluorobenzenesulfonamide?
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-bromo-4,6-difluorobenzenesulfonamide has a molecular weight of 383.21 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-bromo-4,6-difluorobenzenesulfonamide is sourced from PubChem (CID 66196344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).