N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzenesulfonamide

C14H17N3O3S — CID 66213103

IUPACN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NC2C(N)C3CCCOC32)c1
InChIInChI=1S/C14H17N3O3S/c15-8-9-3-1-4-10(7-9)21(18,19)17-13-12(16)11-5-2-6-20-14(11)13/h1,3-4,7,11-14,17H,2,5-6,16H2
InChIKeyOKRZLLFMBWCAEJ-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.34
Rot. Bonds3

About N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzenesulfonamide

N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzenesulfonamide (PubChem CID 66213103) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzenesulfonamide
PubChem CID66213103
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC NameN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NC2C(N)C3CCCOC32)c1
InChIInChI=1S/C14H17N3O3S/c15-8-9-3-1-4-10(7-9)21(18,19)17-13-12(16)11-5-2-6-20-14(11)13/h1,3-4,7,11-14,17H,2,5-6,16H2
InChIKeyOKRZLLFMBWCAEJ-UHFFFAOYSA-N
XLogP0.34
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzenesulfonamide?
The IUPAC name of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzenesulfonamide (CID 66213103) is N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzenesulfonamide.
What is the SMILES notation for N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzenesulfonamide?
The canonical SMILES for N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzenesulfonamide is N#Cc1cccc(S(=O)(=O)NC2C(N)C3CCCOC32)c1.
What is the InChIKey of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzenesulfonamide?
The InChIKey is OKRZLLFMBWCAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c15-8-9-3-1-4-10(7-9)21(18,19)17-13-12(16)11-5-2-6-20-14(11)13/h1,3-4,7,11-14,17H,2,5-6,16H2.
What are the key properties of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzenesulfonamide?
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzenesulfonamide has a molecular weight of 307.38 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzenesulfonamide is sourced from PubChem (CID 66213103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).