ethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate

C19H19F4N3O5S — CID 92849426

IUPACethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate
SMILESCCOC(=O)[C@](NNS(=O)(=O)c1ccc(C)cc1)(NC(=O)c1ccccc1F)C(F)(F)F
InChIInChI=1S/C19H19F4N3O5S/c1-3-31-17(28)18(19(21,22)23,24-16(27)14-6-4-5-7-15(14)20)25-26-32(29,30)13-10-8-12(2)9-11-13/h4-11,25-26H,3H2,1-2H3,(H,24,27)/t18-/m1/s1
InChIKeyBXLUBTQKJFERGD-GOSISDBHSA-N
MW477.44 g/mol
LogP2.17
Rot. Bonds8

About ethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate

ethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate (PubChem CID 92849426) has the molecular formula C19H19F4N3O5S and a molecular weight of 477.44 g/mol. Its IUPAC name is ethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate
PubChem CID92849426
Molecular FormulaC19H19F4N3O5S
Molecular Weight477.44 g/mol
Exact Mass477.10
IUPAC Nameethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate
SMILESCCOC(=O)[C@](NNS(=O)(=O)c1ccc(C)cc1)(NC(=O)c1ccccc1F)C(F)(F)F
InChIInChI=1S/C19H19F4N3O5S/c1-3-31-17(28)18(19(21,22)23,24-16(27)14-6-4-5-7-15(14)20)25-26-32(29,30)13-10-8-12(2)9-11-13/h4-11,25-26H,3H2,1-2H3,(H,24,27)/t18-/m1/s1
InChIKeyBXLUBTQKJFERGD-GOSISDBHSA-N
XLogP2.17
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate
CID 4228459
ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 579419
ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 7035112
ethyl 2-benzamido-3,3,3-trifluoro-2-[2-(4-sulfamoylphenyl)hydrazinyl]propanoate
CID 4117190
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate
CID 5248244
ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate
CID 7035140
ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate
CID 4151094
2-fluoro-N'-[4-(trifluoromethoxy)phenyl]sulfonylbenzohydrazide
CID 8523928
methyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate
CID 7301057
ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate
CID 3567506
ethyl (2S)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate
CID 7035133
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate?
The IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate (CID 92849426) is ethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate.
What is the SMILES notation for ethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate?
The canonical SMILES for ethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate is CCOC(=O)[C@](NNS(=O)(=O)c1ccc(C)cc1)(NC(=O)c1ccccc1F)C(F)(F)F.
What is the InChIKey of ethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate?
The InChIKey is BXLUBTQKJFERGD-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19F4N3O5S/c1-3-31-17(28)18(19(21,22)23,24-16(27)14-6-4-5-7-15(14)20)25-26-32(29,30)13-10-8-12(2)9-11-13/h4-11,25-26H,3H2,1-2H3,(H,24,27)/t18-/m1/s1.
What are the key properties of ethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate?
ethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate has a molecular weight of 477.44 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate is sourced from PubChem (CID 92849426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).