N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanopropane-1-sulfonamide

C13H16N2O2S — CID 66408014

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanopropane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)NCC1Cc2ccccc21
InChIInChI=1S/C13H16N2O2S/c1-2-12(8-14)18(16,17)15-9-11-7-10-5-3-4-6-13(10)11/h3-6,11-12,15H,2,7,9H2,1H3
InChIKeyMXHCGIMUNDPVRB-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.55
Rot. Bonds5

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanopropane-1-sulfonamide

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanopropane-1-sulfonamide (PubChem CID 66408014) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanopropane-1-sulfonamide.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanopropane-1-sulfonamide
PubChem CID66408014
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanopropane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)NCC1Cc2ccccc21
InChIInChI=1S/C13H16N2O2S/c1-2-12(8-14)18(16,17)15-9-11-7-10-5-3-4-6-13(10)11/h3-6,11-12,15H,2,7,9H2,1H3
InChIKeyMXHCGIMUNDPVRB-UHFFFAOYSA-N
XLogP1.55
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)propane-1-sulfonamide
CID 61384267
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-hydroxyethanesulfonamide
CID 79578516
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-cyano-2-phenylacetamide
CID 66408451
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpropanamide
CID 60810919
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3,3-dimethylbutan-2-amine
CID 115716884
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-cyano-2-ethylbutanamide
CID 66408882
(1S)-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine
CID 97327684
(1S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine
CID 97327682
(2S)-2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanamide
CID 79024332
1-(4-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide
CID 61115929
4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyridine-3-sulfonamide
CID 66407159
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanopropane-1-sulfonamide?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanopropane-1-sulfonamide (CID 66408014) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanopropane-1-sulfonamide.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanopropane-1-sulfonamide?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanopropane-1-sulfonamide is CCC(C#N)S(=O)(=O)NCC1Cc2ccccc21.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanopropane-1-sulfonamide?
The InChIKey is MXHCGIMUNDPVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-2-12(8-14)18(16,17)15-9-11-7-10-5-3-4-6-13(10)11/h3-6,11-12,15H,2,7,9H2,1H3.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanopropane-1-sulfonamide?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanopropane-1-sulfonamide has a molecular weight of 264.35 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanopropane-1-sulfonamide is sourced from PubChem (CID 66408014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).