1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid

C10H11BrClNO4S2 — CID 80577462

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)c2cc(Cl)c(Br)s2)C1
InChIInChI=1S/C10H11BrClNO4S2/c1-10(9(14)15)2-3-13(5-10)19(16,17)7-4-6(12)8(11)18-7/h4H,2-3,5H2,1H3,(H,14,15)
InChIKeyAICCBCWORWZDIN-UHFFFAOYSA-N
MW388.69 g/mol
LogP2.65
Rot. Bonds3

About 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid

1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 80577462) has the molecular formula C10H11BrClNO4S2 and a molecular weight of 388.69 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
PubChem CID80577462
Molecular FormulaC10H11BrClNO4S2
Molecular Weight388.69 g/mol
Exact Mass386.90
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)c2cc(Cl)c(Br)s2)C1
InChIInChI=1S/C10H11BrClNO4S2/c1-10(9(14)15)2-3-13(5-10)19(16,17)7-4-6(12)8(11)18-7/h4H,2-3,5H2,1H3,(H,14,15)
InChIKeyAICCBCWORWZDIN-UHFFFAOYSA-N
XLogP2.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid
CID 103099706
1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63145980
1-(5-chlorothiophen-2-yl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 63123700
1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63149607
[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methanol
CID 80577698
1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63149083
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
CID 79997730
1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 80698228
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine
CID 79995171
3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 55164804
3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 122071011
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767025

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (CID 80577462) is 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(S(=O)(=O)c2cc(Cl)c(Br)s2)C1.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is AICCBCWORWZDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO4S2/c1-10(9(14)15)2-3-13(5-10)19(16,17)7-4-6(12)8(11)18-7/h4H,2-3,5H2,1H3,(H,14,15).
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 388.69 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 80577462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).