2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]acetamide;2,2,2-trifluoroacetic acid

C21H27F3N6O7S — CID 22178766

IUPAC2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESC/N=C(\N)NOCCNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N6O5S.C2HF3O2/c1-14-8-9-16(24-31(28,29)13-15-6-4-3-5-7-15)18(27)25(14)12-17(26)22-10-11-30-23-19(20)21-2;3-2(4,5)1(6)7/h3-9,24H,10-13H2,1-2H3,(H,22,26)(H3,20,21,23);(H,6,7)
InChIKeyVFVQWLHBNUNKTF-UHFFFAOYSA-N
MW564.54 g/mol
LogP0.31
Rot. Bonds10

About 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]acetamide;2,2,2-trifluoroacetic acid

2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 22178766) has the molecular formula C21H27F3N6O7S and a molecular weight of 564.54 g/mol. Its IUPAC name is 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID22178766
Molecular FormulaC21H27F3N6O7S
Molecular Weight564.54 g/mol
Exact Mass564.16
IUPAC Name2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESC/N=C(\N)NOCCNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N6O5S.C2HF3O2/c1-14-8-9-16(24-31(28,29)13-15-6-4-3-5-7-15)18(27)25(14)12-17(26)22-10-11-30-23-19(20)21-2;3-2(4,5)1(6)7/h3-9,24H,10-13H2,1-2H3,(H,22,26)(H3,20,21,23);(H,6,7)
InChIKeyVFVQWLHBNUNKTF-UHFFFAOYSA-N
XLogP0.31
TPSA194.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.54
LogP ≤ 50.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]acetamide;2,2,2-trifluoroacetic acid (CID 22178766) is 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]acetamide;2,2,2-trifluoroacetic acid is C/N=C(\N)NOCCNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is VFVQWLHBNUNKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O5S.C2HF3O2/c1-14-8-9-16(24-31(28,29)13-15-6-4-3-5-7-15)18(27)25(14)12-17(26)22-10-11-30-23-19(20)21-2;3-2(4,5)1(6)7/h3-9,24H,10-13H2,1-2H3,(H,22,26)(H3,20,21,23);(H,6,7).
What are the key properties of 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]acetamide;2,2,2-trifluoroacetic acid?
2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 564.54 g/mol, XLogP of 0.31, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[2-[(N'-methylcarbamimidoyl)amino]oxyethyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22178766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).