N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]ethanesulfonamide

C20H23F2N3O3S — CID 42869249

IUPACN-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(C)ccc1N1CCCN(Cc2c(F)cccc2F)C1=O
InChIInChI=1S/C20H23F2N3O3S/c1-3-29(27,28)23-18-12-14(2)8-9-19(18)25-11-5-10-24(20(25)26)13-15-16(21)6-4-7-17(15)22/h4,6-9,12,23H,3,5,10-11,13H2,1-2H3
InChIKeyLDVZVDFHCZDEFX-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.87
Rot. Bonds6

About N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]ethanesulfonamide

N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]ethanesulfonamide (PubChem CID 42869249) has the molecular formula C20H23F2N3O3S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]ethanesulfonamide
PubChem CID42869249
Molecular FormulaC20H23F2N3O3S
Molecular Weight423.49 g/mol
Exact Mass423.14
IUPAC NameN-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(C)ccc1N1CCCN(Cc2c(F)cccc2F)C1=O
InChIInChI=1S/C20H23F2N3O3S/c1-3-29(27,28)23-18-12-14(2)8-9-19(18)25-11-5-10-24(20(25)26)13-15-16(21)6-4-7-17(15)22/h4,6-9,12,23H,3,5,10-11,13H2,1-2H3
InChIKeyLDVZVDFHCZDEFX-UHFFFAOYSA-N
XLogP3.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]thiophene-2-carboxamide
CID 46070314
N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide
CID 42868873
N-[2-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide
CID 46070987
4-chloro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
CID 46070963
N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2-fluorobenzamide
CID 46070539
N-[2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,6-difluorobenzamide
CID 46070529
N-[3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]ethanesulfonamide
CID 46041032
N-[2-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2-methoxybenzamide
CID 42868823
1-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(4-methylphenyl)urea
CID 46070805
N-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide
CID 42868883
1-[2-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-phenylurea
CID 46070837
N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3,3-dimethylbutanamide
CID 46070351

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]ethanesulfonamide?
The IUPAC name of N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]ethanesulfonamide (CID 42869249) is N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]ethanesulfonamide?
The canonical SMILES for N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(C)ccc1N1CCCN(Cc2c(F)cccc2F)C1=O.
What is the InChIKey of N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]ethanesulfonamide?
The InChIKey is LDVZVDFHCZDEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O3S/c1-3-29(27,28)23-18-12-14(2)8-9-19(18)25-11-5-10-24(20(25)26)13-15-16(21)6-4-7-17(15)22/h4,6-9,12,23H,3,5,10-11,13H2,1-2H3.
What are the key properties of N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]ethanesulfonamide?
N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]ethanesulfonamide has a molecular weight of 423.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]ethanesulfonamide is sourced from PubChem (CID 42869249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).