N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-cyanomethanesulfonamide

C9H15N3O3S — CID 66212129

IUPACN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-cyanomethanesulfonamide
SMILESN#CCS(=O)(=O)NC1C(N)C2CCCOC21
InChIInChI=1S/C9H15N3O3S/c10-3-5-16(13,14)12-8-7(11)6-2-1-4-15-9(6)8/h6-9,12H,1-2,4-5,11H2
InChIKeyBFIAVBQSALPGKI-UHFFFAOYSA-N
MW245.30 g/mol
LogP-1.07
Rot. Bonds3

About N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-cyanomethanesulfonamide

N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-cyanomethanesulfonamide (PubChem CID 66212129) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-cyanomethanesulfonamide.

Molecular Properties

Compound NameN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-cyanomethanesulfonamide
PubChem CID66212129
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC NameN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-cyanomethanesulfonamide
SMILESN#CCS(=O)(=O)NC1C(N)C2CCCOC21
InChIInChI=1S/C9H15N3O3S/c10-3-5-16(13,14)12-8-7(11)6-2-1-4-15-9(6)8/h6-9,12H,1-2,4-5,11H2
InChIKeyBFIAVBQSALPGKI-UHFFFAOYSA-N
XLogP-1.07
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)propane-2-sulfonamide
CID 66211739
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-cyanobenzenesulfonamide
CID 66210964
methyl 4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)sulfamoyl]butanoate
CID 66212712
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzenesulfonamide
CID 66213103
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)piperidine-1-sulfonamide
CID 66212320
7-amino-8-(dipropylsulfamoylamino)-2-oxabicyclo[4.2.0]octane
CID 66212326
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)methanesulfonamide
CID 66197692
7-N-(ethylsulfamoyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
CID 114811036
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 66212908
methyl 4-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)sulfamoyl]butanoate
CID 66195757
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-methylsulfonylpropanamide
CID 113422273
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzamide
CID 66210943

Frequently Asked Questions

What is the IUPAC name of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-cyanomethanesulfonamide?
The IUPAC name of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-cyanomethanesulfonamide (CID 66212129) is N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-cyanomethanesulfonamide.
What is the SMILES notation for N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-cyanomethanesulfonamide?
The canonical SMILES for N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-cyanomethanesulfonamide is N#CCS(=O)(=O)NC1C(N)C2CCCOC21.
What is the InChIKey of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-cyanomethanesulfonamide?
The InChIKey is BFIAVBQSALPGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c10-3-5-16(13,14)12-8-7(11)6-2-1-4-15-9(6)8/h6-9,12H,1-2,4-5,11H2.
What are the key properties of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-cyanomethanesulfonamide?
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-cyanomethanesulfonamide has a molecular weight of 245.30 g/mol, XLogP of -1.07, 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)-1-cyanomethanesulfonamide is sourced from PubChem (CID 66212129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).