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

C10H11BrClNO4S2 — CID 80577643

IUPAC2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(S(=O)(=O)c2cc(Cl)c(Br)s2)C1
InChIInChI=1S/C10H11BrClNO4S2/c11-10-7(12)4-9(18-10)19(16,17)13-2-1-6(5-13)3-8(14)15/h4,6H,1-3,5H2,(H,14,15)
InChIKeyOVEWWMHISGLDJK-UHFFFAOYSA-N
MW388.69 g/mol
LogP2.65
Rot. Bonds4

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

2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetic acid (PubChem CID 80577643) has the molecular formula C10H11BrClNO4S2 and a molecular weight of 388.69 g/mol. Its IUPAC name is 2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetic acid
PubChem CID80577643
Molecular FormulaC10H11BrClNO4S2
Molecular Weight388.69 g/mol
Exact Mass386.90
IUPAC Name2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(S(=O)(=O)c2cc(Cl)c(Br)s2)C1
InChIInChI=1S/C10H11BrClNO4S2/c11-10-7(12)4-9(18-10)19(16,17)13-2-1-6(5-13)3-8(14)15/h4,6H,1-3,5H2,(H,14,15)
InChIKeyOVEWWMHISGLDJK-UHFFFAOYSA-N
XLogP2.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.69
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methanol
CID 80577698
N-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetamide
CID 113402591
2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]acetic acid
CID 80577422
5-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 115917735
2-[1-(5-bromothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid
CID 64619030
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine
CID 79988757
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine
CID 80578054
2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid
CID 106703051
3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 79997724
1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
CID 80578410
3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 80577299
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-tert-butylazepane
CID 80578871

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetic acid (CID 80577643) is 2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetic acid is O=C(O)CC1CCN(S(=O)(=O)c2cc(Cl)c(Br)s2)C1.
What is the InChIKey of 2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetic acid?
The InChIKey is OVEWWMHISGLDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO4S2/c11-10-7(12)4-9(18-10)19(16,17)13-2-1-6(5-13)3-8(14)15/h4,6H,1-3,5H2,(H,14,15).
What are the key properties of 2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetic acid?
2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetic acid has a molecular weight of 388.69 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 80577643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).