N-(azetidin-3-yl)-1-(4-cyanophenyl)-N-ethylmethanesulfonamide

C13H17N3O2S — CID 66183203

IUPACN-(azetidin-3-yl)-1-(4-cyanophenyl)-N-ethylmethanesulfonamide
SMILESCCN(C1CNC1)S(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C13H17N3O2S/c1-2-16(13-8-15-9-13)19(17,18)10-12-5-3-11(7-14)4-6-12/h3-6,13,15H,2,8-10H2,1H3
InChIKeyPKFTVBDPONAEPG-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.68
Rot. Bonds5

About N-(azetidin-3-yl)-1-(4-cyanophenyl)-N-ethylmethanesulfonamide

N-(azetidin-3-yl)-1-(4-cyanophenyl)-N-ethylmethanesulfonamide (PubChem CID 66183203) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-(azetidin-3-yl)-1-(4-cyanophenyl)-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-(azetidin-3-yl)-1-(4-cyanophenyl)-N-ethylmethanesulfonamide
PubChem CID66183203
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-(azetidin-3-yl)-1-(4-cyanophenyl)-N-ethylmethanesulfonamide
SMILESCCN(C1CNC1)S(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C13H17N3O2S/c1-2-16(13-8-15-9-13)19(17,18)10-12-5-3-11(7-14)4-6-12/h3-6,13,15H,2,8-10H2,1H3
InChIKeyPKFTVBDPONAEPG-UHFFFAOYSA-N
XLogP0.68
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(azetidin-3-yl)-3-cyano-N-ethylbenzenesulfonamide
CID 66183415
1-(4-cyanophenyl)-N-cyclopropyl-N-(2-methoxyethyl)methanesulfonamide
CID 61067231
1-(4-cyanophenyl)-N-ethyl-N-propan-2-ylmethanesulfonamide
CID 43265953
2-[(4-cyanophenyl)methylsulfonyl-cyclopropylamino]acetic acid
CID 60827545
1-(2-cyanophenyl)-N-ethyl-N-piperidin-3-ylmethanesulfonamide
CID 63637982
1-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-N-methylmethanesulfonamide
CID 55225990
2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N,N-dimethylacetamide
CID 43216444
1-(4-cyanophenyl)-N-methyl-N-(2-methylpropyl)methanesulfonamide
CID 43272243
4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
CID 82755488
1-(4-cyanophenyl)-N-prop-2-enyl-N-propylmethanesulfonamide
CID 107857451
1-(4-cyanophenyl)-N-[4-(methylamino)cyclohexyl]methanesulfonamide
CID 79117976
2-cyano-N-ethyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 55205910

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-1-(4-cyanophenyl)-N-ethylmethanesulfonamide?
The IUPAC name of N-(azetidin-3-yl)-1-(4-cyanophenyl)-N-ethylmethanesulfonamide (CID 66183203) is N-(azetidin-3-yl)-1-(4-cyanophenyl)-N-ethylmethanesulfonamide.
What is the SMILES notation for N-(azetidin-3-yl)-1-(4-cyanophenyl)-N-ethylmethanesulfonamide?
The canonical SMILES for N-(azetidin-3-yl)-1-(4-cyanophenyl)-N-ethylmethanesulfonamide is CCN(C1CNC1)S(=O)(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of N-(azetidin-3-yl)-1-(4-cyanophenyl)-N-ethylmethanesulfonamide?
The InChIKey is PKFTVBDPONAEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-2-16(13-8-15-9-13)19(17,18)10-12-5-3-11(7-14)4-6-12/h3-6,13,15H,2,8-10H2,1H3.
What are the key properties of N-(azetidin-3-yl)-1-(4-cyanophenyl)-N-ethylmethanesulfonamide?
N-(azetidin-3-yl)-1-(4-cyanophenyl)-N-ethylmethanesulfonamide has a molecular weight of 279.37 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-1-(4-cyanophenyl)-N-ethylmethanesulfonamide is sourced from PubChem (CID 66183203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).