methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetate

C11H15BrN2O4S2 — CID 17420856

IUPACmethyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C11H15BrN2O4S2/c1-18-10(15)8-13-4-6-14(7-5-13)20(16,17)11-3-2-9(12)19-11/h2-3H,4-8H2,1H3
InChIKeyDSYYZBSWYRQDIM-UHFFFAOYSA-N
MW383.29 g/mol
LogP0.99
Rot. Bonds4

About methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetate

methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetate (PubChem CID 17420856) has the molecular formula C11H15BrN2O4S2 and a molecular weight of 383.29 g/mol. Its IUPAC name is methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetate
PubChem CID17420856
Molecular FormulaC11H15BrN2O4S2
Molecular Weight383.29 g/mol
Exact Mass381.97
IUPAC Namemethyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C11H15BrN2O4S2/c1-18-10(15)8-13-4-6-14(7-5-13)20(16,17)11-3-2-9(12)19-11/h2-3H,4-8H2,1H3
InChIKeyDSYYZBSWYRQDIM-UHFFFAOYSA-N
XLogP0.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetate (CID 17420856) is methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetate is COC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetate?
The InChIKey is DSYYZBSWYRQDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S2/c1-18-10(15)8-13-4-6-14(7-5-13)20(16,17)11-3-2-9(12)19-11/h2-3H,4-8H2,1H3.
What are the key properties of methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetate?
methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetate has a molecular weight of 383.29 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetate is sourced from PubChem (CID 17420856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).