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

C16H25NO5S — CID 118563140

IUPACmethyl (2S)-2-[3-(methanesulfonamido)-2,5-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1cc(C)cc(NS(C)(=O)=O)c1C
InChIInChI=1S/C16H25NO5S/c1-10-8-12(11(2)13(9-10)17-23(7,19)20)14(15(18)21-6)22-16(3,4)5/h8-9,14,17H,1-7H3/t14-/m0/s1
InChIKeyUSNFEFCMTSYONT-AWEZNQCLSA-N
MW343.45 g/mol
LogP2.70
Rot. Bonds5

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

methyl (2S)-2-[3-(methanesulfonamido)-2,5-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118563140) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is methyl (2S)-2-[3-(methanesulfonamido)-2,5-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(methanesulfonamido)-2,5-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118563140
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Namemethyl (2S)-2-[3-(methanesulfonamido)-2,5-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1cc(C)cc(NS(C)(=O)=O)c1C
InChIInChI=1S/C16H25NO5S/c1-10-8-12(11(2)13(9-10)17-23(7,19)20)14(15(18)21-6)22-16(3,4)5/h8-9,14,17H,1-7H3/t14-/m0/s1
InChIKeyUSNFEFCMTSYONT-AWEZNQCLSA-N
XLogP2.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(methanesulfonamido)-2,5-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[3-(methanesulfonamido)-2,5-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118563140) is methyl (2S)-2-[3-(methanesulfonamido)-2,5-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[3-(methanesulfonamido)-2,5-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[3-(methanesulfonamido)-2,5-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1cc(C)cc(NS(C)(=O)=O)c1C.
What is the InChIKey of methyl (2S)-2-[3-(methanesulfonamido)-2,5-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is USNFEFCMTSYONT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-10-8-12(11(2)13(9-10)17-23(7,19)20)14(15(18)21-6)22-16(3,4)5/h8-9,14,17H,1-7H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(methanesulfonamido)-2,5-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[3-(methanesulfonamido)-2,5-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 343.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(methanesulfonamido)-2,5-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118563140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).