[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

C14H19FN2O5S — CID 8635365

IUPAC[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESC[C@H](OC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)N(C)C
InChIInChI=1S/C14H19FN2O5S/c1-10(14(19)16(2)3)22-13(18)9-17(4)23(20,21)12-7-5-11(15)6-8-12/h5-8,10H,9H2,1-4H3/t10-/m0/s1
InChIKeyJBYRDIVQDSFCQI-JTQLQIEISA-N
MW346.38 g/mol
LogP0.47
Rot. Bonds6

About [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (PubChem CID 8635365) has the molecular formula C14H19FN2O5S and a molecular weight of 346.38 g/mol. Its IUPAC name is [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
PubChem CID8635365
Molecular FormulaC14H19FN2O5S
Molecular Weight346.38 g/mol
Exact Mass346.10
IUPAC Name[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESC[C@H](OC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)N(C)C
InChIInChI=1S/C14H19FN2O5S/c1-10(14(19)16(2)3)22-13(18)9-17(4)23(20,21)12-7-5-11(15)6-8-12/h5-8,10H,9H2,1-4H3/t10-/m0/s1
InChIKeyJBYRDIVQDSFCQI-JTQLQIEISA-N
XLogP0.47
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848755
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848780
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8577775
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8577792
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848801
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848697
(2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 26880283
(4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650509
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 26873311
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 9455488
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7703013
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (CID 8635365) is [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is C[C@H](OC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)N(C)C.
What is the InChIKey of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is JBYRDIVQDSFCQI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19FN2O5S/c1-10(14(19)16(2)3)22-13(18)9-17(4)23(20,21)12-7-5-11(15)6-8-12/h5-8,10H,9H2,1-4H3/t10-/m0/s1.
What are the key properties of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 346.38 g/mol, XLogP of 0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 8635365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).