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

C21H18FNO6S2 — CID 132523276

IUPACmethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate
SMILESCOC(=O)C(F)(c1ccccc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18FNO6S2/c1-29-20(24)21(22,17-11-5-2-6-12-17)23(30(25,26)18-13-7-3-8-14-18)31(27,28)19-15-9-4-10-16-19/h2-16H,1H3
InChIKeyVIIJTDZPONGFCC-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.06
Rot. Bonds7

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

methyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate (PubChem CID 132523276) has the molecular formula C21H18FNO6S2 and a molecular weight of 463.51 g/mol. Its IUPAC name is methyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate
PubChem CID132523276
Molecular FormulaC21H18FNO6S2
Molecular Weight463.51 g/mol
Exact Mass463.06
IUPAC Namemethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate
SMILESCOC(=O)C(F)(c1ccccc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18FNO6S2/c1-29-20(24)21(22,17-11-5-2-6-12-17)23(30(25,26)18-13-7-3-8-14-18)31(27,28)19-15-9-4-10-16-19/h2-16H,1H3
InChIKeyVIIJTDZPONGFCC-UHFFFAOYSA-N
XLogP3.06
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.06
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 methyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate?
The IUPAC name of methyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate (CID 132523276) is methyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate.
What is the SMILES notation for methyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate?
The canonical SMILES for methyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate is COC(=O)C(F)(c1ccccc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate?
The InChIKey is VIIJTDZPONGFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO6S2/c1-29-20(24)21(22,17-11-5-2-6-12-17)23(30(25,26)18-13-7-3-8-14-18)31(27,28)19-15-9-4-10-16-19/h2-16H,1H3.
What are the key properties of methyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate?
methyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate has a molecular weight of 463.51 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate is sourced from PubChem (CID 132523276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).