[2-(4-bromoanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate

C21H19BrN2O6S2 — CID 2577649

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
SMILESCN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C21H19BrN2O6S2/c1-24(32(27,28)21-3-2-12-31-21)17-8-10-18(11-9-17)29-14-20(26)30-13-19(25)23-16-6-4-15(22)5-7-16/h2-12H,13-14H2,1H3,(H,23,25)
InChIKeyAOGPKUWIJLMYCC-UHFFFAOYSA-N
MW539.43 g/mol
LogP3.90
Rot. Bonds9

About [2-(4-bromoanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate

[2-(4-bromoanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate (PubChem CID 2577649) has the molecular formula C21H19BrN2O6S2 and a molecular weight of 539.43 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
PubChem CID2577649
Molecular FormulaC21H19BrN2O6S2
Molecular Weight539.43 g/mol
Exact Mass537.99
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
SMILESCN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C21H19BrN2O6S2/c1-24(32(27,28)21-3-2-12-31-21)17-8-10-18(11-9-17)29-14-20(26)30-13-19(25)23-16-6-4-15(22)5-7-16/h2-12H,13-14H2,1H3,(H,23,25)
InChIKeyAOGPKUWIJLMYCC-UHFFFAOYSA-N
XLogP3.90
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate (CID 2577649) is [2-(4-bromoanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate is CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1)S(=O)(=O)c1cccs1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?
The InChIKey is AOGPKUWIJLMYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O6S2/c1-24(32(27,28)21-3-2-12-31-21)17-8-10-18(11-9-17)29-14-20(26)30-13-19(25)23-16-6-4-15(22)5-7-16/h2-12H,13-14H2,1H3,(H,23,25).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?
[2-(4-bromoanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate has a molecular weight of 539.43 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate is sourced from PubChem (CID 2577649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).