methyl 3-[4-(4-aminothiophen-2-yl)sulfonylpiperazin-1-yl]propanoate

C12H19N3O4S2 — CID 115533458

IUPACmethyl 3-[4-(4-aminothiophen-2-yl)sulfonylpiperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(S(=O)(=O)c2cc(N)cs2)CC1
InChIInChI=1S/C12H19N3O4S2/c1-19-11(16)2-3-14-4-6-15(7-5-14)21(17,18)12-8-10(13)9-20-12/h8-9H,2-7,13H2,1H3
InChIKeyZLHCGTRTWQHSCQ-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.20
Rot. Bonds5

About methyl 3-[4-(4-aminothiophen-2-yl)sulfonylpiperazin-1-yl]propanoate

methyl 3-[4-(4-aminothiophen-2-yl)sulfonylpiperazin-1-yl]propanoate (PubChem CID 115533458) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is methyl 3-[4-(4-aminothiophen-2-yl)sulfonylpiperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-aminothiophen-2-yl)sulfonylpiperazin-1-yl]propanoate
PubChem CID115533458
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Namemethyl 3-[4-(4-aminothiophen-2-yl)sulfonylpiperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(S(=O)(=O)c2cc(N)cs2)CC1
InChIInChI=1S/C12H19N3O4S2/c1-19-11(16)2-3-14-4-6-15(7-5-14)21(17,18)12-8-10(13)9-20-12/h8-9H,2-7,13H2,1H3
InChIKeyZLHCGTRTWQHSCQ-UHFFFAOYSA-N
XLogP0.20
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4-aminothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 61298781
methyl 3-[4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]propanoate
CID 115533477
2-[4-(4-aminothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 61298632
N-[[1-(4-aminothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]acetamide
CID 102735864
methyl 3-(4-ethylsulfonylpiperazin-1-yl)propanoate
CID 47812170
5-(4-propylsulfonylpiperazin-1-yl)sulfonylthiophen-3-amine
CID 61299606
methyl 3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propanoate
CID 82842074
N-[1-(4-aminothiophen-2-yl)sulfonylpiperidin-4-yl]ethanesulfonamide
CID 61299995
1-(4-aminothiophen-2-yl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 61299196
1-(4-aminothiophen-2-yl)sulfonyl-4-methylpiperidin-4-ol
CID 81096834
methyl 3-[4-(5-iodothiophene-3-carbonyl)piperazin-1-yl]propanoate
CID 78950196
5-(3-ethyl-4-methylpiperazin-1-yl)sulfonylthiophen-3-amine
CID 63605065

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-aminothiophen-2-yl)sulfonylpiperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(4-aminothiophen-2-yl)sulfonylpiperazin-1-yl]propanoate (CID 115533458) is methyl 3-[4-(4-aminothiophen-2-yl)sulfonylpiperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(4-aminothiophen-2-yl)sulfonylpiperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(4-aminothiophen-2-yl)sulfonylpiperazin-1-yl]propanoate is COC(=O)CCN1CCN(S(=O)(=O)c2cc(N)cs2)CC1.
What is the InChIKey of methyl 3-[4-(4-aminothiophen-2-yl)sulfonylpiperazin-1-yl]propanoate?
The InChIKey is ZLHCGTRTWQHSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-19-11(16)2-3-14-4-6-15(7-5-14)21(17,18)12-8-10(13)9-20-12/h8-9H,2-7,13H2,1H3.
What are the key properties of methyl 3-[4-(4-aminothiophen-2-yl)sulfonylpiperazin-1-yl]propanoate?
methyl 3-[4-(4-aminothiophen-2-yl)sulfonylpiperazin-1-yl]propanoate has a molecular weight of 333.44 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-aminothiophen-2-yl)sulfonylpiperazin-1-yl]propanoate is sourced from PubChem (CID 115533458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).