methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate

C14H18N2O5S — CID 17404752

IUPACmethyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18N2O5S/c1-10-3-5-11(6-4-10)22(19,20)16-8-7-15-14(18)12(16)9-13(17)21-2/h3-6,12H,7-9H2,1-2H3,(H,15,18)
InChIKeyGWVQDANKKOYNEH-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.05
Rot. Bonds4

About methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate

methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate (PubChem CID 17404752) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
PubChem CID17404752
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Namemethyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18N2O5S/c1-10-3-5-11(6-4-10)22(19,20)16-8-7-15-14(18)12(16)9-13(17)21-2/h3-6,12H,7-9H2,1-2H3,(H,15,18)
InChIKeyGWVQDANKKOYNEH-UHFFFAOYSA-N
XLogP0.05
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479019
methyl 2-[(2R)-1-(4-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 25402199
methyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404766
ethyl 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479023
ethyl 2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetate
CID 1479034
methyl 2-[3-oxo-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperazin-2-yl]acetate
CID 19259639
methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate
CID 51716885
methyl 3-[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 18277675
2-[(2R)-1-(3,4-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
CID 92710403
3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17079717
2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide
CID 51718191
2-[(2S)-1-(4-tert-butylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide
CID 51717166

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate (CID 17404752) is methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate?
The InChIKey is GWVQDANKKOYNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-10-3-5-11(6-4-10)22(19,20)16-8-7-15-14(18)12(16)9-13(17)21-2/h3-6,12H,7-9H2,1-2H3,(H,15,18).
What are the key properties of methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate has a molecular weight of 326.37 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17404752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).