2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]acetic acid

C10H10BrClN2O5S2 — CID 80577422

IUPAC2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C10H10BrClN2O5S2/c11-9-5(12)3-8(20-9)21(18,19)14-2-1-13-10(17)6(14)4-7(15)16/h3,6H,1-2,4H2,(H,13,17)(H,15,16)
InChIKeyXWXIEPUTNXCGRJ-UHFFFAOYSA-N
MW417.69 g/mol
LogP1.13
Rot. Bonds4

About 2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]acetic acid

2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]acetic acid (PubChem CID 80577422) has the molecular formula C10H10BrClN2O5S2 and a molecular weight of 417.69 g/mol. Its IUPAC name is 2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]acetic acid
PubChem CID80577422
Molecular FormulaC10H10BrClN2O5S2
Molecular Weight417.69 g/mol
Exact Mass415.89
IUPAC Name2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C10H10BrClN2O5S2/c11-9-5(12)3-8(20-9)21(18,19)14-2-1-13-10(17)6(14)4-7(15)16/h3,6H,1-2,4H2,(H,13,17)(H,15,16)
InChIKeyXWXIEPUTNXCGRJ-UHFFFAOYSA-N
XLogP1.13
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.69
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetic acid
CID 66756006
2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetic acid
CID 80577643
1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
CID 80578410
2-(1-cyclopentylsulfonyl-3-oxopiperazin-2-yl)acetic acid
CID 105360846
2-[1-(2-methylpyrazol-3-yl)sulfonyl-3-oxopiperazin-2-yl]acetic acid
CID 104709647
1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 80577652
1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperazine-2-carboxamide
CID 80578005
3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 80577299
2-(3-oxo-1-pyridin-3-ylsulfonylpiperazin-2-yl)acetic acid
CID 62034595
2-[1-(2,5-dibromothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 103790399
4-(5-chlorothiophen-2-yl)sulfonyl-3-ethylpiperazin-2-one
CID 63601203
2-[1-[(3-fluoro-2-pyridinyl)sulfonyl]-3-oxopiperazin-2-yl]acetic acid
CID 103298814

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]acetic acid (CID 80577422) is 2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]acetic acid is O=C(O)CC1C(=O)NCCN1S(=O)(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of 2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is XWXIEPUTNXCGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN2O5S2/c11-9-5(12)3-8(20-9)21(18,19)14-2-1-13-10(17)6(14)4-7(15)16/h3,6H,1-2,4H2,(H,13,17)(H,15,16).
What are the key properties of 2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]acetic acid?
2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 417.69 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 80577422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).