ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate

C22H20FNO6S2 — CID 132523275

IUPACethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate
SMILESCCOC(=O)C(F)(c1ccccc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20FNO6S2/c1-2-30-21(25)22(23,18-12-6-3-7-13-18)24(31(26,27)19-14-8-4-9-15-19)32(28,29)20-16-10-5-11-17-20/h3-17H,2H2,1H3
InChIKeyYDYYPXSRRAVXFK-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.45
Rot. Bonds8

About ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate

ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate (PubChem CID 132523275) has the molecular formula C22H20FNO6S2 and a molecular weight of 477.54 g/mol. Its IUPAC name is ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate
PubChem CID132523275
Molecular FormulaC22H20FNO6S2
Molecular Weight477.54 g/mol
Exact Mass477.07
IUPAC Nameethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate
SMILESCCOC(=O)C(F)(c1ccccc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20FNO6S2/c1-2-30-21(25)22(23,18-12-6-3-7-13-18)24(31(26,27)19-14-8-4-9-15-19)32(28,29)20-16-10-5-11-17-20/h3-17H,2H2,1H3
InChIKeyYDYYPXSRRAVXFK-UHFFFAOYSA-N
XLogP3.45
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate?
The IUPAC name of ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate (CID 132523275) is ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate.
What is the SMILES notation for ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate?
The canonical SMILES for ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate is CCOC(=O)C(F)(c1ccccc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate?
The InChIKey is YDYYPXSRRAVXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO6S2/c1-2-30-21(25)22(23,18-12-6-3-7-13-18)24(31(26,27)19-14-8-4-9-15-19)32(28,29)20-16-10-5-11-17-20/h3-17H,2H2,1H3.
What are the key properties of ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate?
ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate has a molecular weight of 477.54 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate is sourced from PubChem (CID 132523275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).