2-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]sulfinyl-(2-oxoethyl)amino]-N-hydroxyacetamide

C17H20N2O5S — CID 143893976

IUPAC2-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]sulfinyl-(2-oxoethyl)amino]-N-hydroxyacetamide
SMILESC=C/C(=C\C=C/C)Oc1ccc(S(=O)N(CC=O)CC(=O)NO)cc1
InChIInChI=1S/C17H20N2O5S/c1-3-5-6-14(4-2)24-15-7-9-16(10-8-15)25(23)19(11-12-20)13-17(21)18-22/h3-10,12,22H,2,11,13H2,1H3,(H,18,21)/b5-3-,14-6+
InChIKeyYUHKYOPZFVRIBV-RGWZVXDZSA-N
MW364.42 g/mol
LogP1.74
Rot. Bonds10

About 2-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]sulfinyl-(2-oxoethyl)amino]-N-hydroxyacetamide

2-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]sulfinyl-(2-oxoethyl)amino]-N-hydroxyacetamide (PubChem CID 143893976) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]sulfinyl-(2-oxoethyl)amino]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]sulfinyl-(2-oxoethyl)amino]-N-hydroxyacetamide
PubChem CID143893976
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name2-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]sulfinyl-(2-oxoethyl)amino]-N-hydroxyacetamide
SMILESC=C/C(=C\C=C/C)Oc1ccc(S(=O)N(CC=O)CC(=O)NO)cc1
InChIInChI=1S/C17H20N2O5S/c1-3-5-6-14(4-2)24-15-7-9-16(10-8-15)25(23)19(11-12-20)13-17(21)18-22/h3-10,12,22H,2,11,13H2,1H3,(H,18,21)/b5-3-,14-6+
InChIKeyYUHKYOPZFVRIBV-RGWZVXDZSA-N
XLogP1.74
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]sulfinyl-(2-oxoethyl)amino]-N-hydroxyacetamide?
The IUPAC name of 2-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]sulfinyl-(2-oxoethyl)amino]-N-hydroxyacetamide (CID 143893976) is 2-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]sulfinyl-(2-oxoethyl)amino]-N-hydroxyacetamide.
What is the SMILES notation for 2-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]sulfinyl-(2-oxoethyl)amino]-N-hydroxyacetamide?
The canonical SMILES for 2-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]sulfinyl-(2-oxoethyl)amino]-N-hydroxyacetamide is C=C/C(=C\C=C/C)Oc1ccc(S(=O)N(CC=O)CC(=O)NO)cc1.
What is the InChIKey of 2-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]sulfinyl-(2-oxoethyl)amino]-N-hydroxyacetamide?
The InChIKey is YUHKYOPZFVRIBV-RGWZVXDZSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-3-5-6-14(4-2)24-15-7-9-16(10-8-15)25(23)19(11-12-20)13-17(21)18-22/h3-10,12,22H,2,11,13H2,1H3,(H,18,21)/b5-3-,14-6+.
What are the key properties of 2-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]sulfinyl-(2-oxoethyl)amino]-N-hydroxyacetamide?
2-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]sulfinyl-(2-oxoethyl)amino]-N-hydroxyacetamide has a molecular weight of 364.42 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]sulfinyl-(2-oxoethyl)amino]-N-hydroxyacetamide is sourced from PubChem (CID 143893976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).