ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-(4-fluorophenyl)acetate

C22H19F2NO6S2 — CID 132523281

IUPACethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-(4-fluorophenyl)acetate
SMILESCCOC(=O)C(F)(c1ccc(F)cc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19F2NO6S2/c1-2-31-21(26)22(24,17-13-15-18(23)16-14-17)25(32(27,28)19-9-5-3-6-10-19)33(29,30)20-11-7-4-8-12-20/h3-16H,2H2,1H3
InChIKeyPECUZFFPNUQVSX-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.59
Rot. Bonds8

About ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-(4-fluorophenyl)acetate

ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-(4-fluorophenyl)acetate (PubChem CID 132523281) has the molecular formula C22H19F2NO6S2 and a molecular weight of 495.53 g/mol. Its IUPAC name is ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-(4-fluorophenyl)acetate
PubChem CID132523281
Molecular FormulaC22H19F2NO6S2
Molecular Weight495.53 g/mol
Exact Mass495.06
IUPAC Nameethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-(4-fluorophenyl)acetate
SMILESCCOC(=O)C(F)(c1ccc(F)cc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19F2NO6S2/c1-2-31-21(26)22(24,17-13-15-18(23)16-14-17)25(32(27,28)19-9-5-3-6-10-19)33(29,30)20-11-7-4-8-12-20/h3-16H,2H2,1H3
InChIKeyPECUZFFPNUQVSX-UHFFFAOYSA-N
XLogP3.59
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.59
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-(4-fluorophenyl)acetate?
The IUPAC name of ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-(4-fluorophenyl)acetate (CID 132523281) is ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-(4-fluorophenyl)acetate.
What is the SMILES notation for ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-(4-fluorophenyl)acetate?
The canonical SMILES for ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-(4-fluorophenyl)acetate is CCOC(=O)C(F)(c1ccc(F)cc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-(4-fluorophenyl)acetate?
The InChIKey is PECUZFFPNUQVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO6S2/c1-2-31-21(26)22(24,17-13-15-18(23)16-14-17)25(32(27,28)19-9-5-3-6-10-19)33(29,30)20-11-7-4-8-12-20/h3-16H,2H2,1H3.
What are the key properties of ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-(4-fluorophenyl)acetate?
ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-(4-fluorophenyl)acetate has a molecular weight of 495.53 g/mol, XLogP of 3.59, 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-(4-fluorophenyl)acetate is sourced from PubChem (CID 132523281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).