N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-4-bromo-3-methylbenzenesulfonamide

C13H17BrN2O3S — CID 66196908

IUPACN-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-4-bromo-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2C(N)C3CCOC32)ccc1Br
InChIInChI=1S/C13H17BrN2O3S/c1-7-6-8(2-3-10(7)14)20(17,18)16-12-11(15)9-4-5-19-13(9)12/h2-3,6,9,11-13,16H,4-5,15H2,1H3
InChIKeyYQFTWOVTTFTZQR-UHFFFAOYSA-N
MW361.26 g/mol
LogP1.15
Rot. Bonds3

About N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-4-bromo-3-methylbenzenesulfonamide

N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-4-bromo-3-methylbenzenesulfonamide (PubChem CID 66196908) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-4-bromo-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-4-bromo-3-methylbenzenesulfonamide
PubChem CID66196908
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC NameN-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-4-bromo-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2C(N)C3CCOC32)ccc1Br
InChIInChI=1S/C13H17BrN2O3S/c1-7-6-8(2-3-10(7)14)20(17,18)16-12-11(15)9-4-5-19-13(9)12/h2-3,6,9,11-13,16H,4-5,15H2,1H3
InChIKeyYQFTWOVTTFTZQR-UHFFFAOYSA-N
XLogP1.15
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,5-dibromobenzenesulfonamide
CID 66197683
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-bromo-4,6-difluorobenzenesulfonamide
CID 66196344
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-methylpyrazole-3-sulfonamide
CID 104710290
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-methoxy-5-methylbenzenesulfonamide
CID 66195378
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-6-cyanopyridine-3-sulfonamide
CID 114614884
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,6-dichlorobenzenesulfonamide
CID 66197296
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)methanesulfonamide
CID 66197692
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-cyanobenzenesulfonamide
CID 66210964
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-bromo-2-methylbenzamide
CID 66194773
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzenesulfonamide
CID 66213103
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-4-methylsulfonylbenzamide
CID 66195367
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-1-methylimidazole-4-sulfonamide
CID 66194994

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-4-bromo-3-methylbenzenesulfonamide?
The IUPAC name of N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-4-bromo-3-methylbenzenesulfonamide (CID 66196908) is N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-4-bromo-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-4-bromo-3-methylbenzenesulfonamide?
The canonical SMILES for N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-4-bromo-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC2C(N)C3CCOC32)ccc1Br.
What is the InChIKey of N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-4-bromo-3-methylbenzenesulfonamide?
The InChIKey is YQFTWOVTTFTZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-7-6-8(2-3-10(7)14)20(17,18)16-12-11(15)9-4-5-19-13(9)12/h2-3,6,9,11-13,16H,4-5,15H2,1H3.
What are the key properties of N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-4-bromo-3-methylbenzenesulfonamide?
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-4-bromo-3-methylbenzenesulfonamide has a molecular weight of 361.26 g/mol, XLogP of 1.15, 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)-4-bromo-3-methylbenzenesulfonamide is sourced from PubChem (CID 66196908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).