[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate

C27H22BrFN2O6S — CID 23966300

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
SMILESCN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(Br)cc2F)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H22BrFN2O6S/c1-31(38(34,35)23-12-6-18-4-2-3-5-19(18)14-23)21-8-10-22(11-9-21)36-17-27(33)37-16-26(32)30-25-13-7-20(28)15-24(25)29/h2-15H,16-17H2,1H3,(H,30,32)
InChIKeyQVWCABRMEMDXIG-UHFFFAOYSA-N
MW601.45 g/mol
LogP5.13
Rot. Bonds9

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate (PubChem CID 23966300) has the molecular formula C27H22BrFN2O6S and a molecular weight of 601.45 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
PubChem CID23966300
Molecular FormulaC27H22BrFN2O6S
Molecular Weight601.45 g/mol
Exact Mass600.04
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
SMILESCN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(Br)cc2F)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H22BrFN2O6S/c1-31(38(34,35)23-12-6-18-4-2-3-5-19(18)14-23)21-8-10-22(11-9-21)36-17-27(33)37-16-26(32)30-25-13-7-20(28)15-24(25)29/h2-15H,16-17H2,1H3,(H,30,32)
InChIKeyQVWCABRMEMDXIG-UHFFFAOYSA-N
XLogP5.13
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate (CID 23966300) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate is CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(Br)cc2F)cc1)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate?
The InChIKey is QVWCABRMEMDXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrFN2O6S/c1-31(38(34,35)23-12-6-18-4-2-3-5-19(18)14-23)21-8-10-22(11-9-21)36-17-27(33)37-16-26(32)30-25-13-7-20(28)15-24(25)29/h2-15H,16-17H2,1H3,(H,30,32).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate has a molecular weight of 601.45 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate is sourced from PubChem (CID 23966300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).