2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoic acid

C16H22BrNO4S — CID 91031035

IUPAC2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoic acid
SMILESCc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)O)CC2)ccc1Br
InChIInChI=1S/C16H22BrNO4S/c1-11-10-13(4-5-14(11)17)12-6-8-18(9-7-12)23(21,22)16(2,3)15(19)20/h4-5,10,12H,6-9H2,1-3H3,(H,19,20)
InChIKeyIUQOCJUQAUDIEE-UHFFFAOYSA-N
MW404.33 g/mol
LogP3.13
Rot. Bonds4

About 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoic acid

2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoic acid (PubChem CID 91031035) has the molecular formula C16H22BrNO4S and a molecular weight of 404.33 g/mol. Its IUPAC name is 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoic acid
PubChem CID91031035
Molecular FormulaC16H22BrNO4S
Molecular Weight404.33 g/mol
Exact Mass403.05
IUPAC Name2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoic acid
SMILESCc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)O)CC2)ccc1Br
InChIInChI=1S/C16H22BrNO4S/c1-11-10-13(4-5-14(11)17)12-6-8-18(9-7-12)23(21,22)16(2,3)15(19)20/h4-5,10,12H,6-9H2,1-3H3,(H,19,20)
InChIKeyIUQOCJUQAUDIEE-UHFFFAOYSA-N
XLogP3.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoic acid (CID 91031035) is 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoic acid is Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)O)CC2)ccc1Br.
What is the InChIKey of 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoic acid?
The InChIKey is IUQOCJUQAUDIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4S/c1-11-10-13(4-5-14(11)17)12-6-8-18(9-7-12)23(21,22)16(2,3)15(19)20/h4-5,10,12H,6-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoic acid?
2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoic acid has a molecular weight of 404.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoic acid is sourced from PubChem (CID 91031035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).