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

C20H25F3N6O9S2 — CID 22178705

IUPACN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methylsulfonylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NS(=O)(=O)c2ccccc2S(C)(=O)=O)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O7S2.C2HF3O2/c1-12-7-8-13(17(26)24(12)11-16(25)21-9-10-31-22-18(19)20)23-33(29,30)15-6-4-3-5-14(15)32(2,27)28;3-2(4,5)1(6)7/h3-8,23H,9-11H2,1-2H3,(H,21,25)(H4,19,20,22);(H,6,7)
InChIKeyKXBZAMAFSWWDLG-UHFFFAOYSA-N
MW614.58 g/mol
LogP-0.68
Rot. Bonds10

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

N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methylsulfonylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 22178705) has the molecular formula C20H25F3N6O9S2 and a molecular weight of 614.58 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methylsulfonylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methylsulfonylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID22178705
Molecular FormulaC20H25F3N6O9S2
Molecular Weight614.58 g/mol
Exact Mass614.11
IUPAC NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methylsulfonylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NS(=O)(=O)c2ccccc2S(C)(=O)=O)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O7S2.C2HF3O2/c1-12-7-8-13(17(26)24(12)11-16(25)21-9-10-31-22-18(19)20)23-33(29,30)15-6-4-3-5-14(15)32(2,27)28;3-2(4,5)1(6)7/h3-8,23H,9-11H2,1-2H3,(H,21,25)(H4,19,20,22);(H,6,7)
InChIKeyKXBZAMAFSWWDLG-UHFFFAOYSA-N
XLogP-0.68
TPSA242.34 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.58
LogP ≤ 5-0.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-3-[(2-methylsulfonylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methylsulfonylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (CID 22178705) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methylsulfonylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methylsulfonylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methylsulfonylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is Cc1ccc(NS(=O)(=O)c2ccccc2S(C)(=O)=O)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-3-[(2-methylsulfonylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is KXBZAMAFSWWDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O7S2.C2HF3O2/c1-12-7-8-13(17(26)24(12)11-16(25)21-9-10-31-22-18(19)20)23-33(29,30)15-6-4-3-5-14(15)32(2,27)28;3-2(4,5)1(6)7/h3-8,23H,9-11H2,1-2H3,(H,21,25)(H4,19,20,22);(H,6,7).
What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methylsulfonylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methylsulfonylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 614.58 g/mol, XLogP of -0.68, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methylsulfonylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22178705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).