1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid

C13H16BrNO5S — CID 16645322

IUPAC1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C13H16BrNO5S/c1-20-11-3-2-10(14)8-12(11)21(18,19)15-6-4-9(5-7-15)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyJKCRBRSTPXNSMC-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.94
Rot. Bonds4

About 1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid

1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 16645322) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID16645322
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C13H16BrNO5S/c1-20-11-3-2-10(14)8-12(11)21(18,19)15-6-4-9(5-7-15)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyJKCRBRSTPXNSMC-UHFFFAOYSA-N
XLogP1.94
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119979931
[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963757
1-(5-bromo-2-methoxyphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922390
1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2378712
1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 122068535
2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120718293
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826
1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 972845
(5-bromo-2,3-dihydroindol-1-yl)-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 100799676
1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030797
(2R,6R)-4-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-4-yl]-2,6-dimethylmorpholine
CID 51728032

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid (CID 16645322) is 1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid is COc1ccc(Br)cc1S(=O)(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is JKCRBRSTPXNSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c1-20-11-3-2-10(14)8-12(11)21(18,19)15-6-4-9(5-7-15)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17).
What are the key properties of 1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 378.24 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 16645322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).