2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid

C23H28BrNO5S — CID 18416813

IUPAC2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid
SMILESCC(Cc1ccc(OCCN2CCCCC2)cc1)(C(=O)O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H28BrNO5S/c1-23(22(26)27,31(28,29)21-11-7-19(24)8-12-21)17-18-5-9-20(10-6-18)30-16-15-25-13-3-2-4-14-25/h5-12H,2-4,13-17H2,1H3,(H,26,27)
InChIKeyZCBGQRNLKIGKIZ-UHFFFAOYSA-N
MW510.45 g/mol
LogP4.17
Rot. Bonds9

About 2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid

2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid (PubChem CID 18416813) has the molecular formula C23H28BrNO5S and a molecular weight of 510.45 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid
PubChem CID18416813
Molecular FormulaC23H28BrNO5S
Molecular Weight510.45 g/mol
Exact Mass509.09
IUPAC Name2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid
SMILESCC(Cc1ccc(OCCN2CCCCC2)cc1)(C(=O)O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H28BrNO5S/c1-23(22(26)27,31(28,29)21-11-7-19(24)8-12-21)17-18-5-9-20(10-6-18)30-16-15-25-13-3-2-4-14-25/h5-12H,2-4,13-17H2,1H3,(H,26,27)
InChIKeyZCBGQRNLKIGKIZ-UHFFFAOYSA-N
XLogP4.17
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic 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

(2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide
CID 57402753
2-(4-ethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propanamide
CID 45357244
amino 2-methyl-2-(2-methylfuran-3-yl)sulfonyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoate
CID 70128416
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
1-[6-(4-bromophenoxy)hexyl]piperidine;oxalic acid
CID 146051025
2-[4-(hydroxymethyl)phenyl]sulfanyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid
CID 71200590
1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
CID 70526687
2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid
CID 43521824
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
1-[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]ethanone
CID 63844952
2-[4-(2-piperidin-1-ylethoxy)phenyl]-2-thiophen-2-ylsulfonylpropanoic acid
CID 86584193
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid?
The IUPAC name of 2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid (CID 18416813) is 2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid is CC(Cc1ccc(OCCN2CCCCC2)cc1)(C(=O)O)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid?
The InChIKey is ZCBGQRNLKIGKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO5S/c1-23(22(26)27,31(28,29)21-11-7-19(24)8-12-21)17-18-5-9-20(10-6-18)30-16-15-25-13-3-2-4-14-25/h5-12H,2-4,13-17H2,1H3,(H,26,27).
What are the key properties of 2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid?
2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid has a molecular weight of 510.45 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 18416813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).