3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid

C12H15BrClNO4S2 — CID 80577299

IUPAC3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C12H15BrClNO4S2/c13-12-9(14)7-11(20-12)21(18,19)15-6-2-1-3-8(15)4-5-10(16)17/h7-8H,1-6H2,(H,16,17)
InChIKeyKTTMLXQBDNAVED-UHFFFAOYSA-N
MW416.75 g/mol
LogP3.57
Rot. Bonds5

About 3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid

3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid (PubChem CID 80577299) has the molecular formula C12H15BrClNO4S2 and a molecular weight of 416.75 g/mol. Its IUPAC name is 3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
PubChem CID80577299
Molecular FormulaC12H15BrClNO4S2
Molecular Weight416.75 g/mol
Exact Mass414.93
IUPAC Name3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C12H15BrClNO4S2/c13-12-9(14)7-11(20-12)21(18,19)15-6-2-1-3-8(15)4-5-10(16)17/h7-8H,1-6H2,(H,16,17)
InChIKeyKTTMLXQBDNAVED-UHFFFAOYSA-N
XLogP3.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.75
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 80577652
1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
CID 80578410
3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 62216799
3-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid
CID 104937156
3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid
CID 57436799
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 80578541
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-(chloromethyl)piperidine
CID 79989386
3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid
CID 132970865
2-(2-bromoethyl)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80671382
3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 79997724
2-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]acetic acid
CID 80577643
5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
CID 104689156

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid (CID 80577299) is 3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid is O=C(O)CCC1CCCCN1S(=O)(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of 3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid?
The InChIKey is KTTMLXQBDNAVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO4S2/c13-12-9(14)7-11(20-12)21(18,19)15-6-2-1-3-8(15)4-5-10(16)17/h7-8H,1-6H2,(H,16,17).
What are the key properties of 3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid?
3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid has a molecular weight of 416.75 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid is sourced from PubChem (CID 80577299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).