6-[[(1E,3E)-3-formyl-1-(methylideneamino)penta-1,3-dien-2-yl]oxymethyl]-N-methylsulfonylpyridine-3-carboxamide

C15H17N3O5S — CID 134546469

IUPAC6-[[(1E,3E)-3-formyl-1-(methylideneamino)penta-1,3-dien-2-yl]oxymethyl]-N-methylsulfonylpyridine-3-carboxamide
SMILESC=N/C=C(OCc1ccc(C(=O)NS(C)(=O)=O)cn1)\C(C=O)=C/C
InChIInChI=1S/C15H17N3O5S/c1-4-11(9-19)14(8-16-2)23-10-13-6-5-12(7-17-13)15(20)18-24(3,21)22/h4-9H,2,10H2,1,3H3,(H,18,20)/b11-4-,14-8+
InChIKeyIVTFZHCENKUWFK-CIIXZHJPSA-N
MW351.38 g/mol
LogP0.97
Rot. Bonds8

About 6-[[(1E,3E)-3-formyl-1-(methylideneamino)penta-1,3-dien-2-yl]oxymethyl]-N-methylsulfonylpyridine-3-carboxamide

6-[[(1E,3E)-3-formyl-1-(methylideneamino)penta-1,3-dien-2-yl]oxymethyl]-N-methylsulfonylpyridine-3-carboxamide (PubChem CID 134546469) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is 6-[[(1E,3E)-3-formyl-1-(methylideneamino)penta-1,3-dien-2-yl]oxymethyl]-N-methylsulfonylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(1E,3E)-3-formyl-1-(methylideneamino)penta-1,3-dien-2-yl]oxymethyl]-N-methylsulfonylpyridine-3-carboxamide
PubChem CID134546469
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name6-[[(1E,3E)-3-formyl-1-(methylideneamino)penta-1,3-dien-2-yl]oxymethyl]-N-methylsulfonylpyridine-3-carboxamide
SMILESC=N/C=C(OCc1ccc(C(=O)NS(C)(=O)=O)cn1)\C(C=O)=C/C
InChIInChI=1S/C15H17N3O5S/c1-4-11(9-19)14(8-16-2)23-10-13-6-5-12(7-17-13)15(20)18-24(3,21)22/h4-9H,2,10H2,1,3H3,(H,18,20)/b11-4-,14-8+
InChIKeyIVTFZHCENKUWFK-CIIXZHJPSA-N
XLogP0.97
TPSA114.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1E,3E)-3-formyl-1-(methylideneamino)penta-1,3-dien-2-yl]oxymethyl]-N-methylsulfonylpyridine-3-carboxamide?
The IUPAC name of 6-[[(1E,3E)-3-formyl-1-(methylideneamino)penta-1,3-dien-2-yl]oxymethyl]-N-methylsulfonylpyridine-3-carboxamide (CID 134546469) is 6-[[(1E,3E)-3-formyl-1-(methylideneamino)penta-1,3-dien-2-yl]oxymethyl]-N-methylsulfonylpyridine-3-carboxamide.
What is the SMILES notation for 6-[[(1E,3E)-3-formyl-1-(methylideneamino)penta-1,3-dien-2-yl]oxymethyl]-N-methylsulfonylpyridine-3-carboxamide?
The canonical SMILES for 6-[[(1E,3E)-3-formyl-1-(methylideneamino)penta-1,3-dien-2-yl]oxymethyl]-N-methylsulfonylpyridine-3-carboxamide is C=N/C=C(OCc1ccc(C(=O)NS(C)(=O)=O)cn1)\C(C=O)=C/C.
What is the InChIKey of 6-[[(1E,3E)-3-formyl-1-(methylideneamino)penta-1,3-dien-2-yl]oxymethyl]-N-methylsulfonylpyridine-3-carboxamide?
The InChIKey is IVTFZHCENKUWFK-CIIXZHJPSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-4-11(9-19)14(8-16-2)23-10-13-6-5-12(7-17-13)15(20)18-24(3,21)22/h4-9H,2,10H2,1,3H3,(H,18,20)/b11-4-,14-8+.
What are the key properties of 6-[[(1E,3E)-3-formyl-1-(methylideneamino)penta-1,3-dien-2-yl]oxymethyl]-N-methylsulfonylpyridine-3-carboxamide?
6-[[(1E,3E)-3-formyl-1-(methylideneamino)penta-1,3-dien-2-yl]oxymethyl]-N-methylsulfonylpyridine-3-carboxamide has a molecular weight of 351.38 g/mol, XLogP of 0.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1E,3E)-3-formyl-1-(methylideneamino)penta-1,3-dien-2-yl]oxymethyl]-N-methylsulfonylpyridine-3-carboxamide is sourced from PubChem (CID 134546469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).