1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid

C11H14BrNO4S2 — CID 122105498

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C11H14BrNO4S2/c1-7-4-8(11(14)15)6-13(5-7)19(16,17)10-3-2-9(12)18-10/h2-3,7-8H,4-6H2,1H3,(H,14,15)
InChIKeyRKFUBFKWVDTQJH-UHFFFAOYSA-N
MW368.27 g/mol
LogP2.24
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid

1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105498) has the molecular formula C11H14BrNO4S2 and a molecular weight of 368.27 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122105498
Molecular FormulaC11H14BrNO4S2
Molecular Weight368.27 g/mol
Exact Mass366.95
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C11H14BrNO4S2/c1-7-4-8(11(14)15)6-13(5-7)19(16,17)10-3-2-9(12)18-10/h2-3,7-8H,4-6H2,1H3,(H,14,15)
InChIKeyRKFUBFKWVDTQJH-UHFFFAOYSA-N
XLogP2.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 94917781
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106054
2-[1-(5-bromothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid
CID 64619030
5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 122105889
1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105860
1-(2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105581
1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105508
1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106120
1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
CID 122105677
1-(5-bromothiophen-2-yl)sulfonyl-3,4-dimethylpiperidine
CID 115872296
5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105614
1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105488

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122105498) is 1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(S(=O)(=O)c2ccc(Br)s2)C1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is RKFUBFKWVDTQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S2/c1-7-4-8(11(14)15)6-13(5-7)19(16,17)10-3-2-9(12)18-10/h2-3,7-8H,4-6H2,1H3,(H,14,15).
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 368.27 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).