2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetic acid

C10H13BrN2O4S2 — CID 43397308

IUPAC2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C10H13BrN2O4S2/c11-8-1-2-10(18-8)19(16,17)13-5-3-12(4-6-13)7-9(14)15/h1-2H,3-7H2,(H,14,15)
InChIKeyMOVUEBSTHKZOHL-UHFFFAOYSA-N
MW369.26 g/mol
LogP0.90
Rot. Bonds4

About 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetic acid

2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetic acid (PubChem CID 43397308) has the molecular formula C10H13BrN2O4S2 and a molecular weight of 369.26 g/mol. Its IUPAC name is 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetic acid
PubChem CID43397308
Molecular FormulaC10H13BrN2O4S2
Molecular Weight369.26 g/mol
Exact Mass367.95
IUPAC Name2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C10H13BrN2O4S2/c11-8-1-2-10(18-8)19(16,17)13-5-3-12(4-6-13)7-9(14)15/h1-2H,3-7H2,(H,14,15)
InChIKeyMOVUEBSTHKZOHL-UHFFFAOYSA-N
XLogP0.90
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetic acid (CID 43397308) is 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetic acid is O=C(O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetic acid?
The InChIKey is MOVUEBSTHKZOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4S2/c11-8-1-2-10(18-8)19(16,17)13-5-3-12(4-6-13)7-9(14)15/h1-2H,3-7H2,(H,14,15).
What are the key properties of 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetic acid?
2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetic acid has a molecular weight of 369.26 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 43397308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).