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

C20H23Cl2F3N6O7S — CID 87782379

IUPACN-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2Cl)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22Cl2N6O5S.C2HF3O2/c1-11-2-5-15(25-32(29,30)10-12-3-4-13(19)8-14(12)20)17(28)26(11)9-16(27)23-6-7-31-24-18(21)22;3-2(4,5)1(6)7/h2-5,8,25H,6-7,9-10H2,1H3,(H,23,27)(H4,21,22,24);(H,6,7)
InChIKeyCOTRODALTJLEOY-UHFFFAOYSA-N
MW619.41 g/mol
LogP1.36
Rot. Bonds10

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

N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 87782379) has the molecular formula C20H23Cl2F3N6O7S and a molecular weight of 619.41 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID87782379
Molecular FormulaC20H23Cl2F3N6O7S
Molecular Weight619.41 g/mol
Exact Mass618.07
IUPAC NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2Cl)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22Cl2N6O5S.C2HF3O2/c1-11-2-5-15(25-32(29,30)10-12-3-4-13(19)8-14(12)20)17(28)26(11)9-16(27)23-6-7-31-24-18(21)22;3-2(4,5)1(6)7/h2-5,8,25H,6-7,9-10H2,1H3,(H,23,27)(H4,21,22,24);(H,6,7)
InChIKeyCOTRODALTJLEOY-UHFFFAOYSA-N
XLogP1.36
TPSA208.20 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.41
LogP ≤ 51.36
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-[3-[(2,4-dichlorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (CID 87782379) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is Cc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2Cl)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-[3-[(2,4-dichlorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is COTRODALTJLEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N6O5S.C2HF3O2/c1-11-2-5-15(25-32(29,30)10-12-3-4-13(19)8-14(12)20)17(28)26(11)9-16(27)23-6-7-31-24-18(21)22;3-2(4,5)1(6)7/h2-5,8,25H,6-7,9-10H2,1H3,(H,23,27)(H4,21,22,24);(H,6,7).
What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 619.41 g/mol, XLogP of 1.36, 10 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-[3-[(2,4-dichlorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87782379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).