4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide

C12H14BrNO3S — CID 80601792

IUPAC4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESO=S(=O)(NC1CC2CCC1O2)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3S/c13-8-1-4-10(5-2-8)18(15,16)14-11-7-9-3-6-12(11)17-9/h1-2,4-5,9,11-12,14H,3,6-7H2
InChIKeyQQNPZKWXMPLQMX-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.05
Rot. Bonds3

About 4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide

4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (PubChem CID 80601792) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
PubChem CID80601792
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESO=S(=O)(NC1CC2CCC1O2)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3S/c13-8-1-4-10(5-2-8)18(15,16)14-11-7-9-3-6-12(11)17-9/h1-2,4-5,9,11-12,14H,3,6-7H2
InChIKeyQQNPZKWXMPLQMX-UHFFFAOYSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridine-3-sulfonamide
CID 80601602
4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80716198
2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80602182
3-amino-4-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80714763
2-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-5-sulfonamide
CID 80715203
5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80602276
4-cyano-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 106833488
2-(methylamino)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridine-4-sulfonamide
CID 80720100
4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 80715171
N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-(propylamino)pyridine-3-sulfonamide
CID 80720276
4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80715756
N-(7-oxabicyclo[2.2.1]heptan-2-yl)sulfamoyl chloride
CID 114958401

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (CID 80601792) is 4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is O=S(=O)(NC1CC2CCC1O2)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The InChIKey is QQNPZKWXMPLQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c13-8-1-4-10(5-2-8)18(15,16)14-11-7-9-3-6-12(11)17-9/h1-2,4-5,9,11-12,14H,3,6-7H2.
What are the key properties of 4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide has a molecular weight of 332.22 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is sourced from PubChem (CID 80601792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).