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

C12H17NO2S — CID 61384267

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC1Cc2ccccc21
InChIInChI=1S/C12H17NO2S/c1-2-7-16(14,15)13-9-11-8-10-5-3-4-6-12(10)11/h3-6,11,13H,2,7-9H2,1H3
InChIKeyXOGRZGMCGWMMQI-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.66
Rot. Bonds5

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

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)propane-1-sulfonamide (PubChem CID 61384267) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)propane-1-sulfonamide
PubChem CID61384267
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC1Cc2ccccc21
InChIInChI=1S/C12H17NO2S/c1-2-7-16(14,15)13-9-11-8-10-5-3-4-6-12(10)11/h3-6,11,13H,2,7-9H2,1H3
InChIKeyXOGRZGMCGWMMQI-UHFFFAOYSA-N
XLogP1.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-hydroxyethanesulfonamide
CID 79578516
1-(4-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide
CID 61115929
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanopropane-1-sulfonamide
CID 66408014
1-(3-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide
CID 61116120
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propane-1-sulfonamide
CID 113240016
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-(hydroxymethyl)furan-2-sulfonamide
CID 66409130
3-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzenesulfonamide
CID 66407564
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-chlorobenzenesulfonamide
CID 106610930
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dihydro-1H-inden-2-amine
CID 60815385
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,6-diethylaniline
CID 66418127
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)heptan-1-amine
CID 54922061
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline
CID 60816642

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)propane-1-sulfonamide?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)propane-1-sulfonamide (CID 61384267) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)propane-1-sulfonamide.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)propane-1-sulfonamide?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)propane-1-sulfonamide is CCCS(=O)(=O)NCC1Cc2ccccc21.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)propane-1-sulfonamide?
The InChIKey is XOGRZGMCGWMMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-2-7-16(14,15)13-9-11-8-10-5-3-4-6-12(10)11/h3-6,11,13H,2,7-9H2,1H3.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)propane-1-sulfonamide?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)propane-1-sulfonamide has a molecular weight of 239.34 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)propane-1-sulfonamide is sourced from PubChem (CID 61384267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).