[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate

C17H21FN4O5S — CID 8936085

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H21FN4O5S/c1-10-16(11(2)22(4)21-10)20-17(24)12(3)27-15(23)9-19-28(25,26)14-7-5-13(18)6-8-14/h5-8,12,19H,9H2,1-4H3,(H,20,24)/t12-/m0/s1
InChIKeyPTLNBQXEQYRNGY-LBPRGKRZSA-N
MW412.44 g/mol
LogP1.02
Rot. Bonds7

About [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate (PubChem CID 8936085) has the molecular formula C17H21FN4O5S and a molecular weight of 412.44 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
PubChem CID8936085
Molecular FormulaC17H21FN4O5S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H21FN4O5S/c1-10-16(11(2)22(4)21-10)20-17(24)12(3)27-15(23)9-19-28(25,26)14-7-5-13(18)6-8-14/h5-8,12,19H,9H2,1-4H3,(H,20,24)/t12-/m0/s1
InChIKeyPTLNBQXEQYRNGY-LBPRGKRZSA-N
XLogP1.02
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 55405117
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839538
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 8749453
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954206
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 8575093
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate
CID 8935435
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617396
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617584
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
CID 55404638
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenyl)acetate
CID 8935155
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
CID 8972382
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 8749560

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate (CID 8936085) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate is Cc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate?
The InChIKey is PTLNBQXEQYRNGY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21FN4O5S/c1-10-16(11(2)22(4)21-10)20-17(24)12(3)27-15(23)9-19-28(25,26)14-7-5-13(18)6-8-14/h5-8,12,19H,9H2,1-4H3,(H,20,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate has a molecular weight of 412.44 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 8936085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).