ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate

C17H16F4N2O4S — CID 4151094

IUPACethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate
SMILESCCOC(=O)C(Nc1cccc(F)c1)(NS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H16F4N2O4S/c1-2-27-15(24)16(17(19,20)21,22-13-8-6-7-12(18)11-13)23-28(25,26)14-9-4-3-5-10-14/h3-11,22-23H,2H2,1H3
InChIKeyFMEDNYHANIYCGE-UHFFFAOYSA-N
MW420.38 g/mol
LogP3.04
Rot. Bonds7

About ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate

ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate (PubChem CID 4151094) has the molecular formula C17H16F4N2O4S and a molecular weight of 420.38 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate
PubChem CID4151094
Molecular FormulaC17H16F4N2O4S
Molecular Weight420.38 g/mol
Exact Mass420.08
IUPAC Nameethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate
SMILESCCOC(=O)C(Nc1cccc(F)c1)(NS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H16F4N2O4S/c1-2-27-15(24)16(17(19,20)21,22-13-8-6-7-12(18)11-13)23-28(25,26)14-9-4-3-5-10-14/h3-11,22-23H,2H2,1H3
InChIKeyFMEDNYHANIYCGE-UHFFFAOYSA-N
XLogP3.04
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate
CID 3670709
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329
ethyl 2-ethoxy-3,3,3-trifluoro-2-[(3-fluorophenyl)carbamoylamino]propanoate
CID 3791479
ethyl 2-(3-fluoroanilino)-2-methylpentanoate
CID 54890603
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl 2-amino-2-(benzenesulfonamido)propanoate
CID 57069494
ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2802328
ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
CID 563571
methyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
CID 3464263
ethyl 2-(3-fluoroanilino)-4-methoxy-2,4-dimethylpentanoate
CID 60994033
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate?
The IUPAC name of ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate (CID 4151094) is ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate?
The canonical SMILES for ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate is CCOC(=O)C(Nc1cccc(F)c1)(NS(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate?
The InChIKey is FMEDNYHANIYCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2O4S/c1-2-27-15(24)16(17(19,20)21,22-13-8-6-7-12(18)11-13)23-28(25,26)14-9-4-3-5-10-14/h3-11,22-23H,2H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate?
ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate has a molecular weight of 420.38 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate is sourced from PubChem (CID 4151094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).