[2-[benzyl(methyl)amino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate

C19H20F2N2O5S — CID 33147743

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H20F2N2O5S/c1-23(12-14-5-3-2-4-6-14)18(24)13-28-19(25)9-10-22-29(26,27)15-7-8-16(20)17(21)11-15/h2-8,11,22H,9-10,12-13H2,1H3
InChIKeyBSCZIBAXYMJMBZ-UHFFFAOYSA-N
MW426.44 g/mol
LogP1.84
Rot. Bonds9

About [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate

[2-[benzyl(methyl)amino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate (PubChem CID 33147743) has the molecular formula C19H20F2N2O5S and a molecular weight of 426.44 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
PubChem CID33147743
Molecular FormulaC19H20F2N2O5S
Molecular Weight426.44 g/mol
Exact Mass426.11
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H20F2N2O5S/c1-23(12-14-5-3-2-4-6-14)18(24)13-28-19(25)9-10-22-29(26,27)15-7-8-16(20)17(21)11-15/h2-8,11,22H,9-10,12-13H2,1H3
InChIKeyBSCZIBAXYMJMBZ-UHFFFAOYSA-N
XLogP1.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 34872762
N-[(3-chlorophenyl)methyl]-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide
CID 55348829
N-[(3,4-difluorophenyl)methyl]-3-[(3,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide
CID 55557770
[2-(dimethylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7806952
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 31436406
N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide
CID 24549977
(2-chlorophenyl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 33147731
N-benzyl-3-[(4-bromophenyl)sulfonylamino]-N-methylpropanamide
CID 17192390
N-[(4-chlorophenyl)methyl]-N-methyl-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 26594048
3-[(3,4-difluorophenyl)sulfonylamino]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]propanamide
CID 55408072
3-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[(dimethylamino)methyl]phenyl]propanamide
CID 86979332
N-benzyl-N-methyl-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192886

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate (CID 33147743) is [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate is CN(Cc1ccccc1)C(=O)COC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The InChIKey is BSCZIBAXYMJMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O5S/c1-23(12-14-5-3-2-4-6-14)18(24)13-28-19(25)9-10-22-29(26,27)15-7-8-16(20)17(21)11-15/h2-8,11,22H,9-10,12-13H2,1H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate has a molecular weight of 426.44 g/mol, XLogP of 1.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 33147743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).