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

C21H19ClN2O6S2 — CID 2339750

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
SMILESCN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C21H19ClN2O6S2/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)
InChIKeyXAASBWRWRFUMIG-UHFFFAOYSA-N
MW494.98 g/mol
LogP3.79
Rot. Bonds9

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

[2-(4-chloroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate (PubChem CID 2339750) has the molecular formula C21H19ClN2O6S2 and a molecular weight of 494.98 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
PubChem CID2339750
Molecular FormulaC21H19ClN2O6S2
Molecular Weight494.98 g/mol
Exact Mass494.04
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
SMILESCN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C21H19ClN2O6S2/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)
InChIKeyXAASBWRWRFUMIG-UHFFFAOYSA-N
XLogP3.79
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(4-chloroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate with MolForge

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Related Compounds

N-[4-(carbamoylamino)phenyl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
CID 33152745
N-(4-fluorophenyl)-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
CID 16547796
[2-oxo-2-(3-phenoxyanilino)ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 23851040
[2-(tert-butylamino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 16530800
(2-amino-2-oxoethyl) 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 8820335
methyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 42982225
[2-(benzylamino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 16530867
[2-(2-nitroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 23881883
N-(3,5-dimethylphenyl)-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
CID 16545390
N-(4-bromo-3-methylphenyl)-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
CID 16545387
3-methylbutyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 30138427
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 16530869

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate (CID 2339750) is [2-(4-chloroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate is CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1)S(=O)(=O)c1cccs1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?
The InChIKey is XAASBWRWRFUMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O6S2/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-chloroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?
[2-(4-chloroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate has a molecular weight of 494.98 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate is sourced from PubChem (CID 2339750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).