methyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C23H30BrNO5S — CID 118563096

IUPACmethyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(C)(=O)=O)c(Br)c(C)c1-c1ccc(C)cc1
InChIInChI=1S/C23H30BrNO5S/c1-13-9-11-16(12-10-13)17-14(2)19(24)20(25-31(8,27)28)15(3)18(17)21(22(26)29-7)30-23(4,5)6/h9-12,21,25H,1-8H3/t21-/m0/s1
InChIKeyDUYPHDZMQGPYEU-NRFANRHFSA-N
MW512.47 g/mol
LogP5.44
Rot. Bonds6

About methyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118563096) has the molecular formula C23H30BrNO5S and a molecular weight of 512.47 g/mol. Its IUPAC name is methyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118563096
Molecular FormulaC23H30BrNO5S
Molecular Weight512.47 g/mol
Exact Mass511.10
IUPAC Namemethyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(C)(=O)=O)c(Br)c(C)c1-c1ccc(C)cc1
InChIInChI=1S/C23H30BrNO5S/c1-13-9-11-16(12-10-13)17-14(2)19(24)20(25-31(8,27)28)15(3)18(17)21(22(26)29-7)30-23(4,5)6/h9-12,21,25H,1-8H3/t21-/m0/s1
InChIKeyDUYPHDZMQGPYEU-NRFANRHFSA-N
XLogP5.44
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.47
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118563096) is methyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(C)(=O)=O)c(Br)c(C)c1-c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is DUYPHDZMQGPYEU-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30BrNO5S/c1-13-9-11-16(12-10-13)17-14(2)19(24)20(25-31(8,27)28)15(3)18(17)21(22(26)29-7)30-23(4,5)6/h9-12,21,25H,1-8H3/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 512.47 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118563096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).