[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

C20H23FN2O5S — CID 8577775

IUPAC[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O5S/c1-13-6-5-7-14(2)19(13)22-20(25)15(3)28-18(24)12-23(4)29(26,27)17-10-8-16(21)9-11-17/h5-11,15H,12H2,1-4H3,(H,22,25)/t15-/m1/s1
InChIKeyGWPMPDVXUSJYHG-OAHLLOKOSA-N
MW422.48 g/mol
LogP2.63
Rot. Bonds7

About [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (PubChem CID 8577775) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
PubChem CID8577775
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O5S/c1-13-6-5-7-14(2)19(13)22-20(25)15(3)28-18(24)12-23(4)29(26,27)17-10-8-16(21)9-11-17/h5-11,15H,12H2,1-4H3,(H,22,25)/t15-/m1/s1
InChIKeyGWPMPDVXUSJYHG-OAHLLOKOSA-N
XLogP2.63
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8635365
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848755
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8577792
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848780
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 42903630
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 18268897
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848801
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 9455488
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 51438927
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617584
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958308
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 4257505

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (CID 8577775) is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is Cc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is GWPMPDVXUSJYHG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-13-6-5-7-14(2)19(13)22-20(25)15(3)28-18(24)12-23(4)29(26,27)17-10-8-16(21)9-11-17/h5-11,15H,12H2,1-4H3,(H,22,25)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 422.48 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 8577775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).