N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid

C20H22F6N6O7S — CID 18318328

IUPACN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21F3N6O5S.C2HF3O2/c1-11-6-7-13(16(29)27(11)10-15(28)24-8-9-32-25-17(22)23)26-33(30,31)14-5-3-2-4-12(14)18(19,20)21;3-2(4,5)1(6)7/h2-7,26H,8-10H2,1H3,(H,24,28)(H4,22,23,25);(H,6,7)
InChIKeySMWXLIGYEOIODK-UHFFFAOYSA-N
MW604.49 g/mol
LogP0.93
Rot. Bonds9

About N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid

N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 18318328) has the molecular formula C20H22F6N6O7S and a molecular weight of 604.49 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID18318328
Molecular FormulaC20H22F6N6O7S
Molecular Weight604.49 g/mol
Exact Mass604.12
IUPAC NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21F3N6O5S.C2HF3O2/c1-11-6-7-13(16(29)27(11)10-15(28)24-8-9-32-25-17(22)23)26-33(30,31)14-5-3-2-4-12(14)18(19,20)21;3-2(4,5)1(6)7/h2-7,26H,8-10H2,1H3,(H,24,28)(H4,22,23,25);(H,6,7)
InChIKeySMWXLIGYEOIODK-UHFFFAOYSA-N
XLogP0.93
TPSA208.20 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.49
LogP ≤ 50.93
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 N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (CID 18318328) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is Cc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is SMWXLIGYEOIODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O5S.C2HF3O2/c1-11-6-7-13(16(29)27(11)10-15(28)24-8-9-32-25-17(22)23)26-33(30,31)14-5-3-2-4-12(14)18(19,20)21;3-2(4,5)1(6)7/h2-7,26H,8-10H2,1H3,(H,24,28)(H4,22,23,25);(H,6,7).
What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 604.49 g/mol, XLogP of 0.93, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18318328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).