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

C13H17BrN2O5S2 — CID 6468271

IUPAC5-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H17BrN2O5S2/c14-10-4-5-13(22-10)23(20,21)16-8-6-15(7-9-16)11(17)2-1-3-12(18)19/h4-5H,1-3,6-9H2,(H,18,19)
InChIKeyYIMDFCVZGAZRML-UHFFFAOYSA-N
MW425.33 g/mol
LogP1.60
Rot. Bonds6

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

5-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid (PubChem CID 6468271) has the molecular formula C13H17BrN2O5S2 and a molecular weight of 425.33 g/mol. Its IUPAC name is 5-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
PubChem CID6468271
Molecular FormulaC13H17BrN2O5S2
Molecular Weight425.33 g/mol
Exact Mass423.98
IUPAC Name5-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H17BrN2O5S2/c14-10-4-5-13(22-10)23(20,21)16-8-6-15(7-9-16)11(17)2-1-3-12(18)19/h4-5H,1-3,6-9H2,(H,18,19)
InChIKeyYIMDFCVZGAZRML-UHFFFAOYSA-N
XLogP1.60
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid (CID 6468271) is 5-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid is O=C(O)CCCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 5-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid?
The InChIKey is YIMDFCVZGAZRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O5S2/c14-10-4-5-13(22-10)23(20,21)16-8-6-15(7-9-16)11(17)2-1-3-12(18)19/h4-5H,1-3,6-9H2,(H,18,19).
What are the key properties of 5-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid?
5-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 425.33 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 6468271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).