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

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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).