(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-nitrophenyl]-N-hydroxyprop-2-enamide

C15H21N3O4S — CID 42613823

IUPAC(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-nitrophenyl]-N-hydroxyprop-2-enamide
SMILESCCN(CC)CCSc1ccc(/C=C/C(=O)NO)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4S/c1-3-17(4-2)9-10-23-14-7-5-12(6-8-15(19)16-20)11-13(14)18(21)22/h5-8,11,20H,3-4,9-10H2,1-2H3,(H,16,19)/b8-6+
InChIKeyNOCZCZOQQHGXOK-SOFGYWHQSA-N
MW339.42 g/mol
LogP2.55
Rot. Bonds9

About (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-nitrophenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-nitrophenyl]-N-hydroxyprop-2-enamide (PubChem CID 42613823) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-nitrophenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-nitrophenyl]-N-hydroxyprop-2-enamide
PubChem CID42613823
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-nitrophenyl]-N-hydroxyprop-2-enamide
SMILESCCN(CC)CCSc1ccc(/C=C/C(=O)NO)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4S/c1-3-17(4-2)9-10-23-14-7-5-12(6-8-15(19)16-20)11-13(14)18(21)22/h5-8,11,20H,3-4,9-10H2,1-2H3,(H,16,19)/b8-6+
InChIKeyNOCZCZOQQHGXOK-SOFGYWHQSA-N
XLogP2.55
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-nitrophenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-nitrophenyl]-N-hydroxyprop-2-enamide (CID 42613823) is (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-nitrophenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-nitrophenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-nitrophenyl]-N-hydroxyprop-2-enamide is CCN(CC)CCSc1ccc(/C=C/C(=O)NO)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-nitrophenyl]-N-hydroxyprop-2-enamide?
The InChIKey is NOCZCZOQQHGXOK-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-3-17(4-2)9-10-23-14-7-5-12(6-8-15(19)16-20)11-13(14)18(21)22/h5-8,11,20H,3-4,9-10H2,1-2H3,(H,16,19)/b8-6+.
What are the key properties of (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-nitrophenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-nitrophenyl]-N-hydroxyprop-2-enamide has a molecular weight of 339.42 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-nitrophenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 42613823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).