ethyl 2-benzamido-3,3,3-trifluoro-2-[2-(4-sulfamoylphenyl)hydrazinyl]propanoate

C18H19F3N4O5S — CID 4117190

IUPACethyl 2-benzamido-3,3,3-trifluoro-2-[2-(4-sulfamoylphenyl)hydrazinyl]propanoate
SMILESCCOC(=O)C(NNc1ccc(S(N)(=O)=O)cc1)(NC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H19F3N4O5S/c1-2-30-16(27)17(18(19,20)21,23-15(26)12-6-4-3-5-7-12)25-24-13-8-10-14(11-9-13)31(22,28)29/h3-11,24-25H,2H2,1H3,(H,23,26)(H2,22,28,29)
InChIKeyGYULJJZHKCLXSV-UHFFFAOYSA-N
MW460.43 g/mol
LogP1.50
Rot. Bonds8

About ethyl 2-benzamido-3,3,3-trifluoro-2-[2-(4-sulfamoylphenyl)hydrazinyl]propanoate

ethyl 2-benzamido-3,3,3-trifluoro-2-[2-(4-sulfamoylphenyl)hydrazinyl]propanoate (PubChem CID 4117190) has the molecular formula C18H19F3N4O5S and a molecular weight of 460.43 g/mol. Its IUPAC name is ethyl 2-benzamido-3,3,3-trifluoro-2-[2-(4-sulfamoylphenyl)hydrazinyl]propanoate.

Molecular Properties

Compound Nameethyl 2-benzamido-3,3,3-trifluoro-2-[2-(4-sulfamoylphenyl)hydrazinyl]propanoate
PubChem CID4117190
Molecular FormulaC18H19F3N4O5S
Molecular Weight460.43 g/mol
Exact Mass460.10
IUPAC Nameethyl 2-benzamido-3,3,3-trifluoro-2-[2-(4-sulfamoylphenyl)hydrazinyl]propanoate
SMILESCCOC(=O)C(NNc1ccc(S(N)(=O)=O)cc1)(NC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H19F3N4O5S/c1-2-30-16(27)17(18(19,20)21,23-15(26)12-6-4-3-5-7-12)25-24-13-8-10-14(11-9-13)31(22,28)29/h3-11,24-25H,2H2,1H3,(H,23,26)(H2,22,28,29)
InChIKeyGYULJJZHKCLXSV-UHFFFAOYSA-N
XLogP1.50
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate
CID 46499839
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
CID 56696656
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 571352
ethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate
CID 92849426
ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate
CID 16764104
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate
CID 42583067
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate
CID 42555442
ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 7037481

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-3,3,3-trifluoro-2-[2-(4-sulfamoylphenyl)hydrazinyl]propanoate?
The IUPAC name of ethyl 2-benzamido-3,3,3-trifluoro-2-[2-(4-sulfamoylphenyl)hydrazinyl]propanoate (CID 4117190) is ethyl 2-benzamido-3,3,3-trifluoro-2-[2-(4-sulfamoylphenyl)hydrazinyl]propanoate.
What is the SMILES notation for ethyl 2-benzamido-3,3,3-trifluoro-2-[2-(4-sulfamoylphenyl)hydrazinyl]propanoate?
The canonical SMILES for ethyl 2-benzamido-3,3,3-trifluoro-2-[2-(4-sulfamoylphenyl)hydrazinyl]propanoate is CCOC(=O)C(NNc1ccc(S(N)(=O)=O)cc1)(NC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 2-benzamido-3,3,3-trifluoro-2-[2-(4-sulfamoylphenyl)hydrazinyl]propanoate?
The InChIKey is GYULJJZHKCLXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O5S/c1-2-30-16(27)17(18(19,20)21,23-15(26)12-6-4-3-5-7-12)25-24-13-8-10-14(11-9-13)31(22,28)29/h3-11,24-25H,2H2,1H3,(H,23,26)(H2,22,28,29).
What are the key properties of ethyl 2-benzamido-3,3,3-trifluoro-2-[2-(4-sulfamoylphenyl)hydrazinyl]propanoate?
ethyl 2-benzamido-3,3,3-trifluoro-2-[2-(4-sulfamoylphenyl)hydrazinyl]propanoate has a molecular weight of 460.43 g/mol, XLogP of 1.50, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-3,3,3-trifluoro-2-[2-(4-sulfamoylphenyl)hydrazinyl]propanoate is sourced from PubChem (CID 4117190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).