N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,4,6-trimethylphenyl)sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid

C22H29F3N6O7S — CID 87888105

IUPACN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,4,6-trimethylphenyl)sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N6O5S.C2HF3O2/c1-12-9-13(2)18(14(3)10-12)32(29,30)25-16-6-5-15(4)26(19(16)28)11-17(27)23-7-8-31-24-20(21)22;3-2(4,5)1(6)7/h5-6,9-10,25H,7-8,11H2,1-4H3,(H,23,27)(H4,21,22,24);(H,6,7)
InChIKeyRVEFHGHVNJYWFJ-UHFFFAOYSA-N
MW578.57 g/mol
LogP0.84
Rot. Bonds9

About N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,4,6-trimethylphenyl)sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid

N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,4,6-trimethylphenyl)sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 87888105) has the molecular formula C22H29F3N6O7S and a molecular weight of 578.57 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,4,6-trimethylphenyl)sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,4,6-trimethylphenyl)sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID87888105
Molecular FormulaC22H29F3N6O7S
Molecular Weight578.57 g/mol
Exact Mass578.18
IUPAC NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,4,6-trimethylphenyl)sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N6O5S.C2HF3O2/c1-12-9-13(2)18(14(3)10-12)32(29,30)25-16-6-5-15(4)26(19(16)28)11-17(27)23-7-8-31-24-20(21)22;3-2(4,5)1(6)7/h5-6,9-10,25H,7-8,11H2,1-4H3,(H,23,27)(H4,21,22,24);(H,6,7)
InChIKeyRVEFHGHVNJYWFJ-UHFFFAOYSA-N
XLogP0.84
TPSA208.20 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.57
LogP ≤ 50.84
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-[(2,4,6-trimethylphenyl)sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,4,6-trimethylphenyl)sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (CID 87888105) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,4,6-trimethylphenyl)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-[(2,4,6-trimethylphenyl)sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,4,6-trimethylphenyl)sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is Cc1cc(C)c(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,4,6-trimethylphenyl)sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is RVEFHGHVNJYWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O5S.C2HF3O2/c1-12-9-13(2)18(14(3)10-12)32(29,30)25-16-6-5-15(4)26(19(16)28)11-17(27)23-7-8-31-24-20(21)22;3-2(4,5)1(6)7/h5-6,9-10,25H,7-8,11H2,1-4H3,(H,23,27)(H4,21,22,24);(H,6,7).
What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,4,6-trimethylphenyl)sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,4,6-trimethylphenyl)sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 578.57 g/mol, XLogP of 0.84, 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-[(2,4,6-trimethylphenyl)sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87888105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).