methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate

C18H27N3O5S — CID 55911424

IUPACmethyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H27N3O5S/c1-14-5-7-15(8-6-14)27(24,25)21-11-9-20(10-12-21)13-16(22)19-18(2,3)17(23)26-4/h5-8H,9-13H2,1-4H3,(H,19,22)
InChIKeyLZMTVUJRHPBPGL-UHFFFAOYSA-N
MW397.50 g/mol
LogP0.37
Rot. Bonds6

About methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate

methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate (PubChem CID 55911424) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate
PubChem CID55911424
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Namemethyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H27N3O5S/c1-14-5-7-15(8-6-14)27(24,25)21-11-9-20(10-12-21)13-16(22)19-18(2,3)17(23)26-4/h5-8H,9-13H2,1-4H3,(H,19,22)
InChIKeyLZMTVUJRHPBPGL-UHFFFAOYSA-N
XLogP0.37
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate with MolForge

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Related Compounds

N-(2-methylbutan-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8692203
N-(tert-butylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2698072
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one
CID 110709795
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 31341519
N-[4-(4-methylphenoxy)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 71903027
N-(2-amino-2-ethylbutyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 119641093
N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125327
N-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride
CID 119501378
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8692063
N-(2-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 7026017
N-(4-bromophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655466

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate (CID 55911424) is methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate is COC(=O)C(C)(C)NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate?
The InChIKey is LZMTVUJRHPBPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-14-5-7-15(8-6-14)27(24,25)21-11-9-20(10-12-21)13-16(22)19-18(2,3)17(23)26-4/h5-8H,9-13H2,1-4H3,(H,19,22).
What are the key properties of methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate?
methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate has a molecular weight of 397.50 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate is sourced from PubChem (CID 55911424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).