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

C19H22BrF3N6O7S — CID 87781600

IUPAC2-[3-[(3-bromophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NS(=O)(=O)c2cccc(Br)c2)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21BrN6O5S.C2HF3O2/c1-11-5-6-14(23-30(27,28)13-4-2-3-12(18)9-13)16(26)24(11)10-15(25)21-7-8-29-22-17(19)20;3-2(4,5)1(6)7/h2-6,9,23H,7-8,10H2,1H3,(H,21,25)(H4,19,20,22);(H,6,7)
InChIKeyCFDCXGBQCSQBOE-UHFFFAOYSA-N
MW615.39 g/mol
LogP0.67
Rot. Bonds9

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

2-[3-[(3-bromophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 87781600) has the molecular formula C19H22BrF3N6O7S and a molecular weight of 615.39 g/mol. Its IUPAC name is 2-[3-[(3-bromophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[(3-bromophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID87781600
Molecular FormulaC19H22BrF3N6O7S
Molecular Weight615.39 g/mol
Exact Mass614.04
IUPAC Name2-[3-[(3-bromophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NS(=O)(=O)c2cccc(Br)c2)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21BrN6O5S.C2HF3O2/c1-11-5-6-14(23-30(27,28)13-4-2-3-12(18)9-13)16(26)24(11)10-15(25)21-7-8-29-22-17(19)20;3-2(4,5)1(6)7/h2-6,9,23H,7-8,10H2,1H3,(H,21,25)(H4,19,20,22);(H,6,7)
InChIKeyCFDCXGBQCSQBOE-UHFFFAOYSA-N
XLogP0.67
TPSA208.20 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.39
LogP ≤ 50.67
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 2-[3-[(3-bromophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[(3-bromophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid (CID 87781600) is 2-[3-[(3-bromophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[(3-bromophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[(3-bromophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid is Cc1ccc(NS(=O)(=O)c2cccc(Br)c2)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[(3-bromophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is CFDCXGBQCSQBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN6O5S.C2HF3O2/c1-11-5-6-14(23-30(27,28)13-4-2-3-12(18)9-13)16(26)24(11)10-15(25)21-7-8-29-22-17(19)20;3-2(4,5)1(6)7/h2-6,9,23H,7-8,10H2,1H3,(H,21,25)(H4,19,20,22);(H,6,7).
What are the key properties of 2-[3-[(3-bromophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid?
2-[3-[(3-bromophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 615.39 g/mol, XLogP of 0.67, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-bromophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87781600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).