[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate

C17H22N4O6S — CID 55936393

IUPAC[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2cc(C)nn2C)cc1
InChIInChI=1S/C17H22N4O6S/c1-11-9-15(21(3)19-11)18-16(22)10-27-17(23)12(2)20-28(24,25)14-7-5-13(26-4)6-8-14/h5-9,12,20H,10H2,1-4H3,(H,18,22)/t12-/m0/s1
InChIKeyKLXZAWCKXHEITQ-LBPRGKRZSA-N
MW410.45 g/mol
LogP0.59
Rot. Bonds8

About [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate

[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate (PubChem CID 55936393) has the molecular formula C17H22N4O6S and a molecular weight of 410.45 g/mol. Its IUPAC name is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
PubChem CID55936393
Molecular FormulaC17H22N4O6S
Molecular Weight410.45 g/mol
Exact Mass410.13
IUPAC Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2cc(C)nn2C)cc1
InChIInChI=1S/C17H22N4O6S/c1-11-9-15(21(3)19-11)18-16(22)10-27-17(23)12(2)20-28(24,25)14-7-5-13(26-4)6-8-14/h5-9,12,20H,10H2,1-4H3,(H,18,22)/t12-/m0/s1
InChIKeyKLXZAWCKXHEITQ-LBPRGKRZSA-N
XLogP0.59
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 55468355
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323714
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323630
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927809
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55941569
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 8843274
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928378
[2-oxo-2-(4-phenoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927905
methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate
CID 55323585
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 42463282
[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323906
[2-(3-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927790

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate (CID 55936393) is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate is COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2cc(C)nn2C)cc1.
What is the InChIKey of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The InChIKey is KLXZAWCKXHEITQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N4O6S/c1-11-9-15(21(3)19-11)18-16(22)10-27-17(23)12(2)20-28(24,25)14-7-5-13(26-4)6-8-14/h5-9,12,20H,10H2,1-4H3,(H,18,22)/t12-/m0/s1.
What are the key properties of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate has a molecular weight of 410.45 g/mol, XLogP of 0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55936393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).