methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate

C12H17NO4S — CID 62027116

IUPACmethyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)CCS(C)(=O)=O
InChIInChI=1S/C12H17NO4S/c1-13(8-9-18(3,15)16)11-7-5-4-6-10(11)12(14)17-2/h4-7H,8-9H2,1-3H3
InChIKeyHLRRPUXRLUGZSD-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.95
Rot. Bonds5

About methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate

methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate (PubChem CID 62027116) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate
PubChem CID62027116
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)CCS(C)(=O)=O
InChIInChI=1S/C12H17NO4S/c1-13(8-9-18(3,15)16)11-7-5-4-6-10(11)12(14)17-2/h4-7H,8-9H2,1-3H3
InChIKeyHLRRPUXRLUGZSD-UHFFFAOYSA-N
XLogP0.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 79864888
methyl 2-[2-cyanoethyl(methyl)amino]benzoate
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methyl 2-[methyl(2-oxopropyl)amino]benzoate
CID 117029506
methyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 62626101
methyl 2-[methyl(prop-2-enyl)amino]benzoate
CID 60695038
methyl 2-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzoate
CID 82899565
methyl 2-[2-hydroxybutyl(methyl)amino]benzoate
CID 62028637
3-(2-methoxycarbonyl-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79619521
methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate
CID 114933153
methyl 2-[3-methoxypropylsulfonyl(methyl)amino]benzoate
CID 63288047
methyl 2-[(4-methoxyphenyl)methyl-methylamino]benzoate
CID 62028058
methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
CID 113071138

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate?
The IUPAC name of methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate (CID 62027116) is methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate.
What is the SMILES notation for methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate?
The canonical SMILES for methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate is COC(=O)c1ccccc1N(C)CCS(C)(=O)=O.
What is the InChIKey of methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate?
The InChIKey is HLRRPUXRLUGZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-13(8-9-18(3,15)16)11-7-5-4-6-10(11)12(14)17-2/h4-7H,8-9H2,1-3H3.
What are the key properties of methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate?
methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate has a molecular weight of 271.34 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate is sourced from PubChem (CID 62027116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).