propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethylsulfonyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C23H37BrN2O6S — CID 135207235

IUPACpropan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethylsulfonyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1nc(S(=O)(=O)CO)c(Br)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)OC(C)C
InChIInChI=1S/C23H37BrN2O6S/c1-14(2)31-21(28)19(32-22(4,5)6)16-15(3)25-20(33(29,30)13-27)17(24)18(16)26-11-9-23(7,8)10-12-26/h14,19,27H,9-13H2,1-8H3
InChIKeyCVQDMEZBSNXUGN-UHFFFAOYSA-N
MW549.53 g/mol
LogP4.31
Rot. Bonds7

About propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethylsulfonyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethylsulfonyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 135207235) has the molecular formula C23H37BrN2O6S and a molecular weight of 549.53 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethylsulfonyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethylsulfonyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID135207235
Molecular FormulaC23H37BrN2O6S
Molecular Weight549.53 g/mol
Exact Mass548.16
IUPAC Namepropan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethylsulfonyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1nc(S(=O)(=O)CO)c(Br)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)OC(C)C
InChIInChI=1S/C23H37BrN2O6S/c1-14(2)31-21(28)19(32-22(4,5)6)16-15(3)25-20(33(29,30)13-27)17(24)18(16)26-11-9-23(7,8)10-12-26/h14,19,27H,9-13H2,1-8H3
InChIKeyCVQDMEZBSNXUGN-UHFFFAOYSA-N
XLogP4.31
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethylsulfonyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethylsulfonyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 135207235) is propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethylsulfonyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethylsulfonyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethylsulfonyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(S(=O)(=O)CO)c(Br)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethylsulfonyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is CVQDMEZBSNXUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BrN2O6S/c1-14(2)31-21(28)19(32-22(4,5)6)16-15(3)25-20(33(29,30)13-27)17(24)18(16)26-11-9-23(7,8)10-12-26/h14,19,27H,9-13H2,1-8H3.
What are the key properties of propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethylsulfonyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethylsulfonyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 549.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethylsulfonyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 135207235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).