N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide

C20H19N3O4S — CID 2298960

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccccc3)cc2)c1C
InChIInChI=1S/C20H19N3O4S/c1-14-15(2)22-27-20(14)23-28(25,26)18-10-8-17(9-11-18)21-13-12-19(24)16-6-4-3-5-7-16/h3-13,21,23H,1-2H3/b13-12+
InChIKeyQXWOAAQNVAYERE-OUKQBFOZSA-N
MW397.46 g/mol
LogP3.90
Rot. Bonds7

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide (PubChem CID 2298960) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide
PubChem CID2298960
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccccc3)cc2)c1C
InChIInChI=1S/C20H19N3O4S/c1-14-15(2)22-27-20(14)23-28(25,26)18-10-8-17(9-11-18)21-13-12-19(24)16-6-4-3-5-7-16/h3-13,21,23H,1-2H3/b13-12+
InChIKeyQXWOAAQNVAYERE-OUKQBFOZSA-N
XLogP3.90
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide (CID 2298960) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccccc3)cc2)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide?
The InChIKey is QXWOAAQNVAYERE-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-14-15(2)22-27-20(14)23-28(25,26)18-10-8-17(9-11-18)21-13-12-19(24)16-6-4-3-5-7-16/h3-13,21,23H,1-2H3/b13-12+.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide has a molecular weight of 397.46 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide is sourced from PubChem (CID 2298960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).