methyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C16H24BrNO5S — CID 118584022

IUPACmethyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(C)(=O)=O)cc(C)c1Br
InChIInChI=1S/C16H24BrNO5S/c1-9-8-11(18-24(7,20)21)10(2)12(13(9)17)14(15(19)22-6)23-16(3,4)5/h8,14,18H,1-7H3/t14-/m0/s1
InChIKeyBDXHJKBPXDHARL-AWEZNQCLSA-N
MW422.34 g/mol
LogP3.47
Rot. Bonds5

About methyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118584022) has the molecular formula C16H24BrNO5S and a molecular weight of 422.34 g/mol. Its IUPAC name is methyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118584022
Molecular FormulaC16H24BrNO5S
Molecular Weight422.34 g/mol
Exact Mass421.06
IUPAC Namemethyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(C)(=O)=O)cc(C)c1Br
InChIInChI=1S/C16H24BrNO5S/c1-9-8-11(18-24(7,20)21)10(2)12(13(9)17)14(15(19)22-6)23-16(3,4)5/h8,14,18H,1-7H3/t14-/m0/s1
InChIKeyBDXHJKBPXDHARL-AWEZNQCLSA-N
XLogP3.47
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118584022) is methyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(C)(=O)=O)cc(C)c1Br.
What is the InChIKey of methyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is BDXHJKBPXDHARL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24BrNO5S/c1-9-8-11(18-24(7,20)21)10(2)12(13(9)17)14(15(19)22-6)23-16(3,4)5/h8,14,18H,1-7H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 422.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118584022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).