N-(azetidin-3-ylmethyl)-N-methyl-4-methylsulfonylaniline

C12H18N2O2S — CID 115207423

IUPACN-(azetidin-3-ylmethyl)-N-methyl-4-methylsulfonylaniline
SMILESCN(CC1CNC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H18N2O2S/c1-14(9-10-7-13-8-10)11-3-5-12(6-4-11)17(2,15)16/h3-6,10,13H,7-9H2,1-2H3
InChIKeyOPBIKXZCWQNHLD-UHFFFAOYSA-N
MW254.35 g/mol
LogP0.75
Rot. Bonds4

About N-(azetidin-3-ylmethyl)-N-methyl-4-methylsulfonylaniline

N-(azetidin-3-ylmethyl)-N-methyl-4-methylsulfonylaniline (PubChem CID 115207423) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-N-methyl-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-(azetidin-3-ylmethyl)-N-methyl-4-methylsulfonylaniline
PubChem CID115207423
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC NameN-(azetidin-3-ylmethyl)-N-methyl-4-methylsulfonylaniline
SMILESCN(CC1CNC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H18N2O2S/c1-14(9-10-7-13-8-10)11-3-5-12(6-4-11)17(2,15)16/h3-6,10,13H,7-9H2,1-2H3
InChIKeyOPBIKXZCWQNHLD-UHFFFAOYSA-N
XLogP0.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[azetidin-3-ylmethyl(methyl)amino]phenol
CID 84664189
N-(azetidin-3-ylmethyl)-4-fluoro-N,3-dimethylaniline
CID 115207341
N-(azetidin-3-ylmethyl)-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 115207340
2-(N-methyl-4-methylsulfonylanilino)acetonitrile
CID 115130886
N-(azetidin-3-ylmethyl)-6-methoxy-N-methylnaphthalen-2-amine
CID 115207468
N-(azetidin-3-yl)-N-ethyl-4-methylsulfonylbenzenesulfonamide
CID 66184477
N-(azetidin-3-ylmethyl)-3-ethyl-N-methylaniline
CID 84672641
4-ethylsulfonyl-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]aniline
CID 99790164
4-[(4-fluoro-N-methylanilino)methyl]cyclohexan-1-one
CID 115240065
N-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-4-methylsulfonylaniline
CID 53377389
N-(azetidin-3-ylmethyl)-N-methyl-1,3-benzoxazol-6-amine
CID 115207431
N-(azetidin-3-yl)-N-ethyl-4-methylsulfonylbenzamide
CID 66184040

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-N-methyl-4-methylsulfonylaniline?
The IUPAC name of N-(azetidin-3-ylmethyl)-N-methyl-4-methylsulfonylaniline (CID 115207423) is N-(azetidin-3-ylmethyl)-N-methyl-4-methylsulfonylaniline.
What is the SMILES notation for N-(azetidin-3-ylmethyl)-N-methyl-4-methylsulfonylaniline?
The canonical SMILES for N-(azetidin-3-ylmethyl)-N-methyl-4-methylsulfonylaniline is CN(CC1CNC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-(azetidin-3-ylmethyl)-N-methyl-4-methylsulfonylaniline?
The InChIKey is OPBIKXZCWQNHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-14(9-10-7-13-8-10)11-3-5-12(6-4-11)17(2,15)16/h3-6,10,13H,7-9H2,1-2H3.
What are the key properties of N-(azetidin-3-ylmethyl)-N-methyl-4-methylsulfonylaniline?
N-(azetidin-3-ylmethyl)-N-methyl-4-methylsulfonylaniline has a molecular weight of 254.35 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-ylmethyl)-N-methyl-4-methylsulfonylaniline is sourced from PubChem (CID 115207423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).