N-[(2,6-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide

C12H14F2N2O3S — CID 90513195

IUPACN-[(2,6-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)NCc2c(F)cccc2F)C1
InChIInChI=1S/C12H14F2N2O3S/c1-20(18,19)16-6-8(7-16)12(17)15-5-9-10(13)3-2-4-11(9)14/h2-4,8H,5-7H2,1H3,(H,15,17)
InChIKeyCKFFHTFDJPDWTF-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.47
Rot. Bonds4

About N-[(2,6-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide

N-[(2,6-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide (PubChem CID 90513195) has the molecular formula C12H14F2N2O3S and a molecular weight of 304.32 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide
PubChem CID90513195
Molecular FormulaC12H14F2N2O3S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC NameN-[(2,6-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)NCc2c(F)cccc2F)C1
InChIInChI=1S/C12H14F2N2O3S/c1-20(18,19)16-6-8(7-16)12(17)15-5-9-10(13)3-2-4-11(9)14/h2-4,8H,5-7H2,1H3,(H,15,17)
InChIKeyCKFFHTFDJPDWTF-UHFFFAOYSA-N
XLogP0.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-1-methylsulfonylazetidine-3-carboxamide
CID 90513201
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-methylsulfonylazetidine-3-carboxamide
CID 71785534
1-methylsulfonyl-N-prop-2-enylazetidine-3-carboxamide
CID 90513052
N-(3-methylsulfanylphenyl)-1-methylsulfonylazetidine-3-carboxamide
CID 90513206
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylsulfonylazetidine-3-carboxamide
CID 90513257
N-[(2,6-difluorophenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118700
(3R)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 51956670
(3S)-N-[[1-(2-fluorophenyl)cyclopentyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95875451
(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 51956669
(3S)-N-[(2,6-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100800260
N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 71985912
1-methylsulfonyl-N-(naphthalen-1-ylmethyl)piperidine-4-carboxamide
CID 95945588

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide (CID 90513195) is N-[(2,6-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide is CS(=O)(=O)N1CC(C(=O)NCc2c(F)cccc2F)C1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide?
The InChIKey is CKFFHTFDJPDWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3S/c1-20(18,19)16-6-8(7-16)12(17)15-5-9-10(13)3-2-4-11(9)14/h2-4,8H,5-7H2,1H3,(H,15,17).
What are the key properties of N-[(2,6-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide?
N-[(2,6-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide has a molecular weight of 304.32 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide is sourced from PubChem (CID 90513195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).