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

C19H26BrNO6S — CID 57022543

IUPAC[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl 2-methyloxane-4-carboxylate
SMILESCc1cc(C2(O)CCN(S(=O)(=O)OC(=O)C3CCOC(C)C3)CC2)ccc1Br
InChIInChI=1S/C19H26BrNO6S/c1-13-11-16(3-4-17(13)20)19(23)6-8-21(9-7-19)28(24,25)27-18(22)15-5-10-26-14(2)12-15/h3-4,11,14-15,23H,5-10,12H2,1-2H3
InChIKeySVBZWDCQPZKKOU-UHFFFAOYSA-N
MW476.39 g/mol
LogP2.64
Rot. Bonds4

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

[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl 2-methyloxane-4-carboxylate (PubChem CID 57022543) has the molecular formula C19H26BrNO6S and a molecular weight of 476.39 g/mol. Its IUPAC name is [4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl 2-methyloxane-4-carboxylate.

Molecular Properties

Compound Name[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl 2-methyloxane-4-carboxylate
PubChem CID57022543
Molecular FormulaC19H26BrNO6S
Molecular Weight476.39 g/mol
Exact Mass475.07
IUPAC Name[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl 2-methyloxane-4-carboxylate
SMILESCc1cc(C2(O)CCN(S(=O)(=O)OC(=O)C3CCOC(C)C3)CC2)ccc1Br
InChIInChI=1S/C19H26BrNO6S/c1-13-11-16(3-4-17(13)20)19(23)6-8-21(9-7-19)28(24,25)27-18(22)15-5-10-26-14(2)12-15/h3-4,11,14-15,23H,5-10,12H2,1-2H3
InChIKeySVBZWDCQPZKKOU-UHFFFAOYSA-N
XLogP2.64
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl 2-methyloxane-4-carboxylate?
The IUPAC name of [4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl 2-methyloxane-4-carboxylate (CID 57022543) is [4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl 2-methyloxane-4-carboxylate.
What is the SMILES notation for [4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl 2-methyloxane-4-carboxylate?
The canonical SMILES for [4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl 2-methyloxane-4-carboxylate is Cc1cc(C2(O)CCN(S(=O)(=O)OC(=O)C3CCOC(C)C3)CC2)ccc1Br.
What is the InChIKey of [4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl 2-methyloxane-4-carboxylate?
The InChIKey is SVBZWDCQPZKKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO6S/c1-13-11-16(3-4-17(13)20)19(23)6-8-21(9-7-19)28(24,25)27-18(22)15-5-10-26-14(2)12-15/h3-4,11,14-15,23H,5-10,12H2,1-2H3.
What are the key properties of [4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl 2-methyloxane-4-carboxylate?
[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl 2-methyloxane-4-carboxylate has a molecular weight of 476.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyl 2-methyloxane-4-carboxylate is sourced from PubChem (CID 57022543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).