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

C22H28BrNO5S — CID 118563197

IUPACbenzyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1cc(NS(C)(=O)=O)c(C)c([C@H](OC(C)(C)C)C(=O)OCc2ccccc2)c1Br
InChIInChI=1S/C22H28BrNO5S/c1-14-12-17(24-30(6,26)27)15(2)18(19(14)23)20(29-22(3,4)5)21(25)28-13-16-10-8-7-9-11-16/h7-12,20,24H,13H2,1-6H3/t20-/m0/s1
InChIKeyVMRVRNJEPRHVGW-FQEVSTJZSA-N
MW498.44 g/mol
LogP5.04
Rot. Bonds7

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

benzyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118563197) has the molecular formula C22H28BrNO5S and a molecular weight of 498.44 g/mol. Its IUPAC name is benzyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namebenzyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118563197
Molecular FormulaC22H28BrNO5S
Molecular Weight498.44 g/mol
Exact Mass497.09
IUPAC Namebenzyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1cc(NS(C)(=O)=O)c(C)c([C@H](OC(C)(C)C)C(=O)OCc2ccccc2)c1Br
InChIInChI=1S/C22H28BrNO5S/c1-14-12-17(24-30(6,26)27)15(2)18(19(14)23)20(29-22(3,4)5)21(25)28-13-16-10-8-7-9-11-16/h7-12,20,24H,13H2,1-6H3/t20-/m0/s1
InChIKeyVMRVRNJEPRHVGW-FQEVSTJZSA-N
XLogP5.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.44
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of benzyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118563197) is benzyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for benzyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for benzyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1cc(NS(C)(=O)=O)c(C)c([C@H](OC(C)(C)C)C(=O)OCc2ccccc2)c1Br.
What is the InChIKey of benzyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is VMRVRNJEPRHVGW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28BrNO5S/c1-14-12-17(24-30(6,26)27)15(2)18(19(14)23)20(29-22(3,4)5)21(25)28-13-16-10-8-7-9-11-16/h7-12,20,24H,13H2,1-6H3/t20-/m0/s1.
What are the key properties of benzyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
benzyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 498.44 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118563197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).