1-[(4-bromophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid

C20H22BrNO5S — CID 11016117

IUPAC1-[(4-bromophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H22BrNO5S/c1-27-17-6-8-18(9-7-17)28(25,26)20(19(23)24)10-12-22(13-11-20)14-15-2-4-16(21)5-3-15/h2-9H,10-14H2,1H3,(H,23,24)
InChIKeyIWSJFFNNOGLAOF-UHFFFAOYSA-N
MW468.37 g/mol
LogP3.35
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid

1-[(4-bromophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 11016117) has the molecular formula C20H22BrNO5S and a molecular weight of 468.37 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID11016117
Molecular FormulaC20H22BrNO5S
Molecular Weight468.37 g/mol
Exact Mass467.04
IUPAC Name1-[(4-bromophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H22BrNO5S/c1-27-17-6-8-18(9-7-17)28(25,26)20(19(23)24)10-12-22(13-11-20)14-15-2-4-16(21)5-3-15/h2-9H,10-14H2,1H3,(H,23,24)
InChIKeyIWSJFFNNOGLAOF-UHFFFAOYSA-N
XLogP3.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4-bromophenyl)methyl]-4-(4-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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid (CID 11016117) is 1-[(4-bromophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid is COc1ccc(S(=O)(=O)C2(C(=O)O)CCN(Cc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is IWSJFFNNOGLAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO5S/c1-27-17-6-8-18(9-7-17)28(25,26)20(19(23)24)10-12-22(13-11-20)14-15-2-4-16(21)5-3-15/h2-9H,10-14H2,1H3,(H,23,24).
What are the key properties of 1-[(4-bromophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
1-[(4-bromophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 468.37 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 11016117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).