N-[2-(azetidin-1-yl)-2-oxoethyl]-N-[3-(methylamino)phenyl]methanesulfonamide

C13H19N3O3S — CID 59534419

IUPACN-[2-(azetidin-1-yl)-2-oxoethyl]-N-[3-(methylamino)phenyl]methanesulfonamide
SMILESCNc1cccc(N(CC(=O)N2CCC2)S(C)(=O)=O)c1
InChIInChI=1S/C13H19N3O3S/c1-14-11-5-3-6-12(9-11)16(20(2,18)19)10-13(17)15-7-4-8-15/h3,5-6,9,14H,4,7-8,10H2,1-2H3
InChIKeyYPBQPCUAFFTSEG-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.73
Rot. Bonds5

About N-[2-(azetidin-1-yl)-2-oxoethyl]-N-[3-(methylamino)phenyl]methanesulfonamide

N-[2-(azetidin-1-yl)-2-oxoethyl]-N-[3-(methylamino)phenyl]methanesulfonamide (PubChem CID 59534419) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-[2-(azetidin-1-yl)-2-oxoethyl]-N-[3-(methylamino)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(azetidin-1-yl)-2-oxoethyl]-N-[3-(methylamino)phenyl]methanesulfonamide
PubChem CID59534419
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC NameN-[2-(azetidin-1-yl)-2-oxoethyl]-N-[3-(methylamino)phenyl]methanesulfonamide
SMILESCNc1cccc(N(CC(=O)N2CCC2)S(C)(=O)=O)c1
InChIInChI=1S/C13H19N3O3S/c1-14-11-5-3-6-12(9-11)16(20(2,18)19)10-13(17)15-7-4-8-15/h3,5-6,9,14H,4,7-8,10H2,1-2H3
InChIKeyYPBQPCUAFFTSEG-UHFFFAOYSA-N
XLogP0.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[methylsulfonyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate
CID 113155932
N-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]methanesulfonamide
CID 2222605
N-(3,4-dimethylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 764239
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 1090625
N-(3-fluorophenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 3154525
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 113156552
N-(2,6-diethylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 113154391
N-(2,6-difluorophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 113157562
N-(4-bromophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 1097974
N-(3-chloro-4-fluorophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 967280
N-(3-fluorophenyl)-N-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]methanesulfonamide
CID 157011299
ethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1006889

Frequently Asked Questions

What is the IUPAC name of N-[2-(azetidin-1-yl)-2-oxoethyl]-N-[3-(methylamino)phenyl]methanesulfonamide?
The IUPAC name of N-[2-(azetidin-1-yl)-2-oxoethyl]-N-[3-(methylamino)phenyl]methanesulfonamide (CID 59534419) is N-[2-(azetidin-1-yl)-2-oxoethyl]-N-[3-(methylamino)phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-(azetidin-1-yl)-2-oxoethyl]-N-[3-(methylamino)phenyl]methanesulfonamide?
The canonical SMILES for N-[2-(azetidin-1-yl)-2-oxoethyl]-N-[3-(methylamino)phenyl]methanesulfonamide is CNc1cccc(N(CC(=O)N2CCC2)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-(azetidin-1-yl)-2-oxoethyl]-N-[3-(methylamino)phenyl]methanesulfonamide?
The InChIKey is YPBQPCUAFFTSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-14-11-5-3-6-12(9-11)16(20(2,18)19)10-13(17)15-7-4-8-15/h3,5-6,9,14H,4,7-8,10H2,1-2H3.
What are the key properties of N-[2-(azetidin-1-yl)-2-oxoethyl]-N-[3-(methylamino)phenyl]methanesulfonamide?
N-[2-(azetidin-1-yl)-2-oxoethyl]-N-[3-(methylamino)phenyl]methanesulfonamide has a molecular weight of 297.38 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azetidin-1-yl)-2-oxoethyl]-N-[3-(methylamino)phenyl]methanesulfonamide is sourced from PubChem (CID 59534419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).