2-[(E)-C-[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]carbonohydrazonoyl]benzenesulfonic acid

C26H31N7O5S — CID 87779470

IUPAC2-[(E)-C-[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]carbonohydrazonoyl]benzenesulfonic acid
SMILESN/N=C(/c1ccc(C(=O)NCCCNCCCCNC(=O)c2cccnc2)cn1)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C26H31N7O5S/c27-33-24(21-8-1-2-9-23(21)39(36,37)38)22-11-10-20(18-32-22)26(35)31-16-6-14-28-12-3-4-15-30-25(34)19-7-5-13-29-17-19/h1-2,5,7-11,13,17-18,28H,3-4,6,12,14-16,27H2,(H,30,34)(H,31,35)(H,36,37,38)/b33-24+
InChIKeyRVZICCQBSZGJSN-IWBSIUBASA-N
MW553.65 g/mol
LogP1.35
Rot. Bonds14

About 2-[(E)-C-[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]carbonohydrazonoyl]benzenesulfonic acid

2-[(E)-C-[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]carbonohydrazonoyl]benzenesulfonic acid (PubChem CID 87779470) has the molecular formula C26H31N7O5S and a molecular weight of 553.65 g/mol. Its IUPAC name is 2-[(E)-C-[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]carbonohydrazonoyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-C-[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]carbonohydrazonoyl]benzenesulfonic acid
PubChem CID87779470
Molecular FormulaC26H31N7O5S
Molecular Weight553.65 g/mol
Exact Mass553.21
IUPAC Name2-[(E)-C-[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]carbonohydrazonoyl]benzenesulfonic acid
SMILESN/N=C(/c1ccc(C(=O)NCCCNCCCCNC(=O)c2cccnc2)cn1)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C26H31N7O5S/c27-33-24(21-8-1-2-9-23(21)39(36,37)38)22-11-10-20(18-32-22)26(35)31-16-6-14-28-12-3-4-15-30-25(34)19-7-5-13-29-17-19/h1-2,5,7-11,13,17-18,28H,3-4,6,12,14-16,27H2,(H,30,34)(H,31,35)(H,36,37,38)/b33-24+
InChIKeyRVZICCQBSZGJSN-IWBSIUBASA-N
XLogP1.35
TPSA188.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.65
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[[5-[3-[methyl-[4-(pyridine-3-carbonylamino)butyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 59643813
N-[3-[(2-methylbenzoyl)amino]propyl]pyridine-3-carboxamide
CID 2992500
N-(3-chloropropyl)pyridine-3-carboxamide
CID 17164667
N-[3-[(4-fluorobenzoyl)amino]propyl]pyridine-3-carboxamide
CID 2989240
6-oxo-N-[3-(pyridine-3-carbonylamino)propyl]-1H-pyridazine-3-carboxamide
CID 108926634
N-[3-[[2-(trifluoromethyl)benzoyl]amino]propyl]pyridine-3-carboxamide
CID 108926636
N-octadecylpyridine-3-carboxamide
CID 3547337
N-(5-iodopentyl)pyridine-3-carboxamide
CID 107322434
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]iminoazanide;technetium
CID 159539316
potassium 3-(pyridine-3-carbonylamino)propane-1-sulfonate
CID 25072807
N-(4-pyridin-3-ylbutyl)pyridine-3-carboxamide
CID 110661295
N-(4-amino-4-hydroxyiminobutyl)pyridine-3-carboxamide
CID 76947453

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]carbonohydrazonoyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-C-[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]carbonohydrazonoyl]benzenesulfonic acid (CID 87779470) is 2-[(E)-C-[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]carbonohydrazonoyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-C-[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]carbonohydrazonoyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-C-[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]carbonohydrazonoyl]benzenesulfonic acid is N/N=C(/c1ccc(C(=O)NCCCNCCCCNC(=O)c2cccnc2)cn1)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[(E)-C-[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]carbonohydrazonoyl]benzenesulfonic acid?
The InChIKey is RVZICCQBSZGJSN-IWBSIUBASA-N. The full InChI is InChI=1S/C26H31N7O5S/c27-33-24(21-8-1-2-9-23(21)39(36,37)38)22-11-10-20(18-32-22)26(35)31-16-6-14-28-12-3-4-15-30-25(34)19-7-5-13-29-17-19/h1-2,5,7-11,13,17-18,28H,3-4,6,12,14-16,27H2,(H,30,34)(H,31,35)(H,36,37,38)/b33-24+.
What are the key properties of 2-[(E)-C-[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]carbonohydrazonoyl]benzenesulfonic acid?
2-[(E)-C-[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]carbonohydrazonoyl]benzenesulfonic acid has a molecular weight of 553.65 g/mol, XLogP of 1.35, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]carbonohydrazonoyl]benzenesulfonic acid is sourced from PubChem (CID 87779470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).