2-[5-amino-6-[3-(benzylsulfonylamino)-2-oxo-6-(trifluoromethyl)-1-pyridinyl]-2-methyl-3-pyridinyl]-N-methylideneacetamide

C22H20F3N5O4S — CID 139805015

IUPAC2-[5-amino-6-[3-(benzylsulfonylamino)-2-oxo-6-(trifluoromethyl)-1-pyridinyl]-2-methyl-3-pyridinyl]-N-methylideneacetamide
SMILESC=NC(=O)Cc1cc(N)c(-n2c(C(F)(F)F)ccc(NS(=O)(=O)Cc3ccccc3)c2=O)nc1C
InChIInChI=1S/C22H20F3N5O4S/c1-13-15(11-19(31)27-2)10-16(26)20(28-13)30-18(22(23,24)25)9-8-17(21(30)32)29-35(33,34)12-14-6-4-3-5-7-14/h3-10,29H,2,11-12,26H2,1H3
InChIKeyRVASIHDBZGYJOK-UHFFFAOYSA-N
MW507.49 g/mol
LogP2.85
Rot. Bonds7

About 2-[5-amino-6-[3-(benzylsulfonylamino)-2-oxo-6-(trifluoromethyl)-1-pyridinyl]-2-methyl-3-pyridinyl]-N-methylideneacetamide

2-[5-amino-6-[3-(benzylsulfonylamino)-2-oxo-6-(trifluoromethyl)-1-pyridinyl]-2-methyl-3-pyridinyl]-N-methylideneacetamide (PubChem CID 139805015) has the molecular formula C22H20F3N5O4S and a molecular weight of 507.49 g/mol. Its IUPAC name is 2-[5-amino-6-[3-(benzylsulfonylamino)-2-oxo-6-(trifluoromethyl)-1-pyridinyl]-2-methyl-3-pyridinyl]-N-methylideneacetamide.

Molecular Properties

Compound Name2-[5-amino-6-[3-(benzylsulfonylamino)-2-oxo-6-(trifluoromethyl)-1-pyridinyl]-2-methyl-3-pyridinyl]-N-methylideneacetamide
PubChem CID139805015
Molecular FormulaC22H20F3N5O4S
Molecular Weight507.49 g/mol
Exact Mass507.12
IUPAC Name2-[5-amino-6-[3-(benzylsulfonylamino)-2-oxo-6-(trifluoromethyl)-1-pyridinyl]-2-methyl-3-pyridinyl]-N-methylideneacetamide
SMILESC=NC(=O)Cc1cc(N)c(-n2c(C(F)(F)F)ccc(NS(=O)(=O)Cc3ccccc3)c2=O)nc1C
InChIInChI=1S/C22H20F3N5O4S/c1-13-15(11-19(31)27-2)10-16(26)20(28-13)30-18(22(23,24)25)9-8-17(21(30)32)29-35(33,34)12-14-6-4-3-5-7-14/h3-10,29H,2,11-12,26H2,1H3
InChIKeyRVASIHDBZGYJOK-UHFFFAOYSA-N
XLogP2.85
TPSA136.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(2-aminoethylamino)-2-oxoethyl]-3-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-5-methylimidazol-4-yl]-N-methylideneacetamide
CID 139897002
2-[6-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide
CID 67566217
N-[4-amino-3-(trifluoromethyl)phenyl]-1-phenylmethanesulfonamide
CID 16776379
2-[1-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-2-carbamimidoylpiperidin-4-yl]-N-methylideneacetamide
CID 139805011
N-(methylideneamino)-1-phenylmethanesulfonamide
CID 141191936
2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]acetamide;2,2,2-trifluoroacetic acid
CID 22178766
N-(5-ethyl-2-fluoro-4-methylphenyl)-1-phenylmethanesulfonamide
CID 170149320
N-[4-[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-1H-imidazol-5-yl]but-1-en-2-yl]formamide
CID 54015266
N-[[6-amino-5-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-2-methyl-3-methylidene-2H-pyridin-4-yl]methyl]formamide
CID 54443204
N-[4-(benzylsulfonylamino)phenyl]acetamide
CID 743927
N-(2-bromo-4-fluorophenyl)-1-phenylmethanesulfonamide
CID 28939221
3-(diaminomethylideneamino)oxy-2-[6-methyl-3-(naphthalen-2-ylmethylsulfonylamino)-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid
CID 22178603

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-6-[3-(benzylsulfonylamino)-2-oxo-6-(trifluoromethyl)-1-pyridinyl]-2-methyl-3-pyridinyl]-N-methylideneacetamide?
The IUPAC name of 2-[5-amino-6-[3-(benzylsulfonylamino)-2-oxo-6-(trifluoromethyl)-1-pyridinyl]-2-methyl-3-pyridinyl]-N-methylideneacetamide (CID 139805015) is 2-[5-amino-6-[3-(benzylsulfonylamino)-2-oxo-6-(trifluoromethyl)-1-pyridinyl]-2-methyl-3-pyridinyl]-N-methylideneacetamide.
What is the SMILES notation for 2-[5-amino-6-[3-(benzylsulfonylamino)-2-oxo-6-(trifluoromethyl)-1-pyridinyl]-2-methyl-3-pyridinyl]-N-methylideneacetamide?
The canonical SMILES for 2-[5-amino-6-[3-(benzylsulfonylamino)-2-oxo-6-(trifluoromethyl)-1-pyridinyl]-2-methyl-3-pyridinyl]-N-methylideneacetamide is C=NC(=O)Cc1cc(N)c(-n2c(C(F)(F)F)ccc(NS(=O)(=O)Cc3ccccc3)c2=O)nc1C.
What is the InChIKey of 2-[5-amino-6-[3-(benzylsulfonylamino)-2-oxo-6-(trifluoromethyl)-1-pyridinyl]-2-methyl-3-pyridinyl]-N-methylideneacetamide?
The InChIKey is RVASIHDBZGYJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4S/c1-13-15(11-19(31)27-2)10-16(26)20(28-13)30-18(22(23,24)25)9-8-17(21(30)32)29-35(33,34)12-14-6-4-3-5-7-14/h3-10,29H,2,11-12,26H2,1H3.
What are the key properties of 2-[5-amino-6-[3-(benzylsulfonylamino)-2-oxo-6-(trifluoromethyl)-1-pyridinyl]-2-methyl-3-pyridinyl]-N-methylideneacetamide?
2-[5-amino-6-[3-(benzylsulfonylamino)-2-oxo-6-(trifluoromethyl)-1-pyridinyl]-2-methyl-3-pyridinyl]-N-methylideneacetamide has a molecular weight of 507.49 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-6-[3-(benzylsulfonylamino)-2-oxo-6-(trifluoromethyl)-1-pyridinyl]-2-methyl-3-pyridinyl]-N-methylideneacetamide is sourced from PubChem (CID 139805015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).