ethyl 4-[[2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylamino]benzoate

C22H21N3O7S — CID 22583244

IUPACethyl 4-[[2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cc(/C=C/c3onc(C)c3[N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C22H21N3O7S/c1-4-31-22(26)17-8-10-18(11-9-17)24-33(29,30)20-13-16(6-5-14(20)2)7-12-19-21(25(27)28)15(3)23-32-19/h5-13,24H,4H2,1-3H3/b12-7+
InChIKeyUHGCLWGOQPQTBD-KPKJPENVSA-N
MW471.49 g/mol
LogP4.35
Rot. Bonds8

About ethyl 4-[[2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylamino]benzoate

ethyl 4-[[2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylamino]benzoate (PubChem CID 22583244) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is ethyl 4-[[2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylamino]benzoate
PubChem CID22583244
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Nameethyl 4-[[2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cc(/C=C/c3onc(C)c3[N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C22H21N3O7S/c1-4-31-22(26)17-8-10-18(11-9-17)24-33(29,30)20-13-16(6-5-14(20)2)7-12-19-21(25(27)28)15(3)23-32-19/h5-13,24H,4H2,1-3H3/b12-7+
InChIKeyUHGCLWGOQPQTBD-KPKJPENVSA-N
XLogP4.35
TPSA141.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 4-[[2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[[2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylamino]benzoate (CID 22583244) is ethyl 4-[[2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[[2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[[2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2cc(/C=C/c3onc(C)c3[N+](=O)[O-])ccc2C)cc1.
What is the InChIKey of ethyl 4-[[2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylamino]benzoate?
The InChIKey is UHGCLWGOQPQTBD-KPKJPENVSA-N. The full InChI is InChI=1S/C22H21N3O7S/c1-4-31-22(26)17-8-10-18(11-9-17)24-33(29,30)20-13-16(6-5-14(20)2)7-12-19-21(25(27)28)15(3)23-32-19/h5-13,24H,4H2,1-3H3/b12-7+.
What are the key properties of ethyl 4-[[2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylamino]benzoate?
ethyl 4-[[2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylamino]benzoate has a molecular weight of 471.49 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 22583244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).