4-[(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C28H23F3N4O4S — CID 91746018

IUPAC4-[(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCCN1/C(=C/C=C2/C(=O)N(c3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)N=C2C)Oc2ccccc21
InChIInChI=1S/C28H23F3N4O4S/c1-3-34-24-9-4-5-10-25(24)39-26(34)16-15-23-18(2)32-35(27(23)36)21-11-13-22(14-12-21)40(37,38)33-20-8-6-7-19(17-20)28(29,30)31/h4-17,33H,3H2,1-2H3/b23-15+,26-16-
InChIKeyGCRCTTAOKWTVGB-BYXGGXPLSA-N
MW568.58 g/mol
LogP5.92
Rot. Bonds6

About 4-[(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

4-[(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 91746018) has the molecular formula C28H23F3N4O4S and a molecular weight of 568.58 g/mol. Its IUPAC name is 4-[(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID91746018
Molecular FormulaC28H23F3N4O4S
Molecular Weight568.58 g/mol
Exact Mass568.14
IUPAC Name4-[(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCCN1/C(=C/C=C2/C(=O)N(c3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)N=C2C)Oc2ccccc21
InChIInChI=1S/C28H23F3N4O4S/c1-3-34-24-9-4-5-10-25(24)39-26(34)16-15-23-18(2)32-35(27(23)36)21-11-13-22(14-12-21)40(37,38)33-20-8-6-7-19(17-20)28(29,30)31/h4-17,33H,3H2,1-2H3/b23-15+,26-16-
InChIKeyGCRCTTAOKWTVGB-BYXGGXPLSA-N
XLogP5.92
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.58
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59038833
4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 154396187
4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889046
N-propyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 26823127
(4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 5441504
3-ethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-sulfonamide
CID 92648237
N-[(2R)-butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 25350836
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3860471
N-(3-ethylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 118346578
4-[[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 99957298
4-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 22774180
4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 3918197

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-[(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 91746018) is 4-[(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-[(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is CCN1/C(=C/C=C2/C(=O)N(c3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)N=C2C)Oc2ccccc21.
What is the InChIKey of 4-[(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is GCRCTTAOKWTVGB-BYXGGXPLSA-N. The full InChI is InChI=1S/C28H23F3N4O4S/c1-3-34-24-9-4-5-10-25(24)39-26(34)16-15-23-18(2)32-35(27(23)36)21-11-13-22(14-12-21)40(37,38)33-20-8-6-7-19(17-20)28(29,30)31/h4-17,33H,3H2,1-2H3/b23-15+,26-16-.
What are the key properties of 4-[(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
4-[(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 568.58 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 91746018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).