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

C18H21F3N6O5S — CID 18318329

IUPACN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c(=O)n1CC(=O)NCCON=C(N)N
InChIInChI=1S/C18H21F3N6O5S/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/h2-7,26H,8-10H2,1H3,(H,24,28)(H4,22,23,25)
InChIKeyJPOJMYMIIMYAGD-UHFFFAOYSA-N
MW490.46 g/mol
LogP0.30
Rot. Bonds9

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

N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide (PubChem CID 18318329) has the molecular formula C18H21F3N6O5S and a molecular weight of 490.46 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide
PubChem CID18318329
Molecular FormulaC18H21F3N6O5S
Molecular Weight490.46 g/mol
Exact Mass490.12
IUPAC NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c(=O)n1CC(=O)NCCON=C(N)N
InChIInChI=1S/C18H21F3N6O5S/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/h2-7,26H,8-10H2,1H3,(H,24,28)(H4,22,23,25)
InChIKeyJPOJMYMIIMYAGD-UHFFFAOYSA-N
XLogP0.30
TPSA170.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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?
The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide (CID 18318329) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide.
What is the SMILES notation for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide?
The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide is Cc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c(=O)n1CC(=O)NCCON=C(N)N.
What is the InChIKey of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide?
The InChIKey is JPOJMYMIIMYAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O5S/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/h2-7,26H,8-10H2,1H3,(H,24,28)(H4,22,23,25).
What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide?
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1-pyridinyl]acetamide has a molecular weight of 490.46 g/mol, XLogP of 0.30, 9 rotatable bonds, 4 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 18318329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).