N-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide

C16H23NO3S — CID 12997090

IUPACN-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide
SMILESCCCC[C@@H]1CC(=O)[C@H]1N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO3S/c1-4-5-6-13-11-15(18)16(13)17(3)21(19,20)14-9-7-12(2)8-10-14/h7-10,13,16H,4-6,11H2,1-3H3/t13-,16+/m1/s1
InChIKeyYBWBEAMDGPVONI-CJNGLKHVSA-N
MW309.43 g/mol
LogP2.76
Rot. Bonds6

About N-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide

N-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 12997090) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide
PubChem CID12997090
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide
SMILESCCCC[C@@H]1CC(=O)[C@H]1N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO3S/c1-4-5-6-13-11-15(18)16(13)17(3)21(19,20)14-9-7-12(2)8-10-14/h7-10,13,16H,4-6,11H2,1-3H3/t13-,16+/m1/s1
InChIKeyYBWBEAMDGPVONI-CJNGLKHVSA-N
XLogP2.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-Dimethyl-1-(toluene-4-sulfonyl)-piperidin-4-one
CID 3109998
N-Tosyl-L-lysinyl methyl ketone
CID 5289452
2-Ethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 44825799
2-Ethyl-1-[(4-methylphenyl)sulfonyl]azetidin-3-one
CID 550954
N,4-Dimethyl-N-(2-oxo-2-phenylethyl)benzenesulfonamide
CID 366225
1-(4-Methylbenzenesulfonyl)piperidin-3-one
CID 11010489
N-(4-Methylbenzenesulfonyl)-2-methylazetidin-3-one
CID 544745
N,4-dimethyl-N-[(1S,5R,6S)-7-oxo-6-bicyclo[3.2.0]heptanyl]benzenesulfonamide
CID 12995808
N,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide
CID 12995811
(5S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 101583393
N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]oct-4-enyl]benzenesulfonamide
CID 101765038
N,4-dimethyl-N-[(2R)-3-oxo-2-bicyclo[2.2.2]oct-5-enyl]benzenesulfonamide
CID 139254732

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide (CID 12997090) is N-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide is CCCC[C@@H]1CC(=O)[C@H]1N(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is YBWBEAMDGPVONI-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-4-5-6-13-11-15(18)16(13)17(3)21(19,20)14-9-7-12(2)8-10-14/h7-10,13,16H,4-6,11H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of N-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide?
N-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 309.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 12997090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).