methyl 3-[[2-[2-methoxyethyl(methylsulfonyl)amino]acetyl]amino]benzoate

C14H20N2O6S — CID 113149369

IUPACmethyl 3-[[2-[2-methoxyethyl(methylsulfonyl)amino]acetyl]amino]benzoate
SMILESCOCCN(CC(=O)Nc1cccc(C(=O)OC)c1)S(C)(=O)=O
InChIInChI=1S/C14H20N2O6S/c1-21-8-7-16(23(3,19)20)10-13(17)15-12-6-4-5-11(9-12)14(18)22-2/h4-6,9H,7-8,10H2,1-3H3,(H,15,17)
InChIKeyQBBUDHNECLNCNX-UHFFFAOYSA-N
MW344.39 g/mol
LogP0.32
Rot. Bonds8

About methyl 3-[[2-[2-methoxyethyl(methylsulfonyl)amino]acetyl]amino]benzoate

methyl 3-[[2-[2-methoxyethyl(methylsulfonyl)amino]acetyl]amino]benzoate (PubChem CID 113149369) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl 3-[[2-[2-methoxyethyl(methylsulfonyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-methoxyethyl(methylsulfonyl)amino]acetyl]amino]benzoate
PubChem CID113149369
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Namemethyl 3-[[2-[2-methoxyethyl(methylsulfonyl)amino]acetyl]amino]benzoate
SMILESCOCCN(CC(=O)Nc1cccc(C(=O)OC)c1)S(C)(=O)=O
InChIInChI=1S/C14H20N2O6S/c1-21-8-7-16(23(3,19)20)10-13(17)15-12-6-4-5-11(9-12)14(18)22-2/h4-6,9H,7-8,10H2,1-3H3,(H,15,17)
InChIKeyQBBUDHNECLNCNX-UHFFFAOYSA-N
XLogP0.32
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate
CID 113147599
2-[2-methoxyethyl(methylsulfonyl)amino]-N-(3-methoxyphenyl)acetamide
CID 113149351
2-[2-methoxyethyl(methylsulfonyl)amino]-N-(4-methylphenyl)acetamide
CID 113149314
methyl 3-[(2-methylsulfonylacetyl)amino]benzoate
CID 61344209
methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate
CID 113136192
methyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113153154
N-(3-bromophenyl)-2-[methylsulfonyl(propyl)amino]acetamide
CID 113147615
methyl 3-[[2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]acetyl]amino]benzoate
CID 30272715
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
2-[2-methoxyethyl(methylsulfonyl)amino]-N-(2-methoxyphenyl)acetamide
CID 113149350
N-(3-acetylphenyl)-2-[2-(4-fluorophenyl)ethyl-methylsulfonylamino]acetamide
CID 113152095
methyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539827

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-methoxyethyl(methylsulfonyl)amino]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[2-methoxyethyl(methylsulfonyl)amino]acetyl]amino]benzoate (CID 113149369) is methyl 3-[[2-[2-methoxyethyl(methylsulfonyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[2-methoxyethyl(methylsulfonyl)amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[2-methoxyethyl(methylsulfonyl)amino]acetyl]amino]benzoate is COCCN(CC(=O)Nc1cccc(C(=O)OC)c1)S(C)(=O)=O.
What is the InChIKey of methyl 3-[[2-[2-methoxyethyl(methylsulfonyl)amino]acetyl]amino]benzoate?
The InChIKey is QBBUDHNECLNCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-21-8-7-16(23(3,19)20)10-13(17)15-12-6-4-5-11(9-12)14(18)22-2/h4-6,9H,7-8,10H2,1-3H3,(H,15,17).
What are the key properties of methyl 3-[[2-[2-methoxyethyl(methylsulfonyl)amino]acetyl]amino]benzoate?
methyl 3-[[2-[2-methoxyethyl(methylsulfonyl)amino]acetyl]amino]benzoate has a molecular weight of 344.39 g/mol, XLogP of 0.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-methoxyethyl(methylsulfonyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 113149369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).