methyl 2-[2-[methyl(methylsulfonyl)amino]phenyl]propanoate

C12H17NO4S — CID 67479231

IUPACmethyl 2-[2-[methyl(methylsulfonyl)amino]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccccc1N(C)S(C)(=O)=O
InChIInChI=1S/C12H17NO4S/c1-9(12(14)17-3)10-7-5-6-8-11(10)13(2)18(4,15)16/h5-9H,1-4H3
InChIKeyHLWRUACCZQDDOT-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.36
Rot. Bonds4

About methyl 2-[2-[methyl(methylsulfonyl)amino]phenyl]propanoate

methyl 2-[2-[methyl(methylsulfonyl)amino]phenyl]propanoate (PubChem CID 67479231) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 2-[2-[methyl(methylsulfonyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-[methyl(methylsulfonyl)amino]phenyl]propanoate
PubChem CID67479231
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl 2-[2-[methyl(methylsulfonyl)amino]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccccc1N(C)S(C)(=O)=O
InChIInChI=1S/C12H17NO4S/c1-9(12(14)17-3)10-7-5-6-8-11(10)13(2)18(4,15)16/h5-9H,1-4H3
InChIKeyHLWRUACCZQDDOT-UHFFFAOYSA-N
XLogP1.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl(methylsulfonyl)amino]-N-propan-2-ylbenzamide
CID 51335107
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 99645643
methyl (2S)-2-(2-methoxyphenyl)propanoate
CID 12867082
N-methyl-N-[2-(4-oxobutan-2-yl)phenyl]methanesulfonamide
CID 117391630
methyl 2-(2-hydroxy-3-propan-2-ylphenyl)propanoate
CID 163214418
N-(2-methoxyphenyl)-N-methylmethanesulfonamide
CID 61061885
methyl 2-(2-acetamidophenyl)propanoate
CID 15064955
methyl 2-phenylpropanoate;sulfuryl dichloride
CID 174591515
2-chloro-N-[2-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 166403944
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
N-[1-(2,5-dimethylphenyl)ethyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 51336180
N-[2-[2-(azepan-1-yl)-1-hydroxyethyl]phenyl]-N-methylmethanesulfonamide
CID 70410988

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[methyl(methylsulfonyl)amino]phenyl]propanoate?
The IUPAC name of methyl 2-[2-[methyl(methylsulfonyl)amino]phenyl]propanoate (CID 67479231) is methyl 2-[2-[methyl(methylsulfonyl)amino]phenyl]propanoate.
What is the SMILES notation for methyl 2-[2-[methyl(methylsulfonyl)amino]phenyl]propanoate?
The canonical SMILES for methyl 2-[2-[methyl(methylsulfonyl)amino]phenyl]propanoate is COC(=O)C(C)c1ccccc1N(C)S(C)(=O)=O.
What is the InChIKey of methyl 2-[2-[methyl(methylsulfonyl)amino]phenyl]propanoate?
The InChIKey is HLWRUACCZQDDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-9(12(14)17-3)10-7-5-6-8-11(10)13(2)18(4,15)16/h5-9H,1-4H3.
What are the key properties of methyl 2-[2-[methyl(methylsulfonyl)amino]phenyl]propanoate?
methyl 2-[2-[methyl(methylsulfonyl)amino]phenyl]propanoate has a molecular weight of 271.34 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[methyl(methylsulfonyl)amino]phenyl]propanoate is sourced from PubChem (CID 67479231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).