4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl-2-methyloxane-4-carboxylic acid

C19H26BrNO6S — CID 70097012

IUPAC4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl-2-methyloxane-4-carboxylic acid
SMILESCc1cc(C2(O)CCN(S(=O)(=O)C3(C(=O)O)CCOC(C)C3)CC2)ccc1Br
InChIInChI=1S/C19H26BrNO6S/c1-13-11-15(3-4-16(13)20)18(24)5-8-21(9-6-18)28(25,26)19(17(22)23)7-10-27-14(2)12-19/h3-4,11,14,24H,5-10,12H2,1-2H3,(H,22,23)
InChIKeyIBNDPINBTOEQDI-UHFFFAOYSA-N
MW476.39 g/mol
LogP2.39
Rot. Bonds4

About 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl-2-methyloxane-4-carboxylic acid

4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl-2-methyloxane-4-carboxylic acid (PubChem CID 70097012) has the molecular formula C19H26BrNO6S and a molecular weight of 476.39 g/mol. Its IUPAC name is 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl-2-methyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl-2-methyloxane-4-carboxylic acid
PubChem CID70097012
Molecular FormulaC19H26BrNO6S
Molecular Weight476.39 g/mol
Exact Mass475.07
IUPAC Name4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl-2-methyloxane-4-carboxylic acid
SMILESCc1cc(C2(O)CCN(S(=O)(=O)C3(C(=O)O)CCOC(C)C3)CC2)ccc1Br
InChIInChI=1S/C19H26BrNO6S/c1-13-11-15(3-4-16(13)20)18(24)5-8-21(9-6-18)28(25,26)19(17(22)23)7-10-27-14(2)12-19/h3-4,11,14,24H,5-10,12H2,1-2H3,(H,22,23)
InChIKeyIBNDPINBTOEQDI-UHFFFAOYSA-N
XLogP2.39
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl-2-methyloxane-4-carboxylic acid?
The IUPAC name of 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl-2-methyloxane-4-carboxylic acid (CID 70097012) is 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl-2-methyloxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl-2-methyloxane-4-carboxylic acid?
The canonical SMILES for 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl-2-methyloxane-4-carboxylic acid is Cc1cc(C2(O)CCN(S(=O)(=O)C3(C(=O)O)CCOC(C)C3)CC2)ccc1Br.
What is the InChIKey of 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl-2-methyloxane-4-carboxylic acid?
The InChIKey is IBNDPINBTOEQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO6S/c1-13-11-15(3-4-16(13)20)18(24)5-8-21(9-6-18)28(25,26)19(17(22)23)7-10-27-14(2)12-19/h3-4,11,14,24H,5-10,12H2,1-2H3,(H,22,23).
What are the key properties of 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl-2-methyloxane-4-carboxylic acid?
4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl-2-methyloxane-4-carboxylic acid has a molecular weight of 476.39 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl-2-methyloxane-4-carboxylic acid is sourced from PubChem (CID 70097012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).