methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate

C13H18N2O5S — CID 94499210

IUPACmethyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate
SMILESCCS(=O)(=O)N(C)CC(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C13H18N2O5S/c1-4-21(18,19)15(2)9-12(16)14-11-8-6-5-7-10(11)13(17)20-3/h5-8H,4,9H2,1-3H3,(H,14,16)
InChIKeyBYWIRZROSXQFBV-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.69
Rot. Bonds6

About methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate

methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate (PubChem CID 94499210) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate
PubChem CID94499210
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namemethyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate
SMILESCCS(=O)(=O)N(C)CC(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C13H18N2O5S/c1-4-21(18,19)15(2)9-12(16)14-11-8-6-5-7-10(11)13(17)20-3/h5-8H,4,9H2,1-3H3,(H,14,16)
InChIKeyBYWIRZROSXQFBV-UHFFFAOYSA-N
XLogP0.69
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate (CID 94499210) is methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate is CCS(=O)(=O)N(C)CC(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate?
The InChIKey is BYWIRZROSXQFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-4-21(18,19)15(2)9-12(16)14-11-8-6-5-7-10(11)13(17)20-3/h5-8H,4,9H2,1-3H3,(H,14,16).
What are the key properties of methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate?
methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate has a molecular weight of 314.36 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 94499210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).