ethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate

C15H22N2O5S — CID 113147638

IUPACethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate
SMILESCCCN(CC(=O)Nc1ccccc1C(=O)OCC)S(C)(=O)=O
InChIInChI=1S/C15H22N2O5S/c1-4-10-17(23(3,20)21)11-14(18)16-13-9-7-6-8-12(13)15(19)22-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,16,18)
InChIKeyHUHNGWSORVFFLD-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.47
Rot. Bonds8

About ethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate

ethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate (PubChem CID 113147638) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate
PubChem CID113147638
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Nameethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate
SMILESCCCN(CC(=O)Nc1ccccc1C(=O)OCC)S(C)(=O)=O
InChIInChI=1S/C15H22N2O5S/c1-4-10-17(23(3,20)21)11-14(18)16-13-9-7-6-8-12(13)15(19)22-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,16,18)
InChIKeyHUHNGWSORVFFLD-UHFFFAOYSA-N
XLogP1.47
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 2-[[2-[acetyl(propan-2-yl)amino]acetyl]amino]benzoate
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CID 100631116
ethyl 2-[[2-[acetyl(prop-2-enyl)amino]acetyl]amino]benzoate
CID 84570057
ethyl 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 994330
N-(2-fluorophenyl)-2-[methylsulfonyl(pentyl)amino]acetamide
CID 113153470
N-(2-methoxy-5-methylphenyl)-2-[methylsulfonyl(propyl)amino]acetamide
CID 113147585
methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate
CID 94499210
ethyl 2-(5-bromopentanoylamino)benzoate
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CID 113180607

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate (CID 113147638) is ethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate is CCCN(CC(=O)Nc1ccccc1C(=O)OCC)S(C)(=O)=O.
What is the InChIKey of ethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate?
The InChIKey is HUHNGWSORVFFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-4-10-17(23(3,20)21)11-14(18)16-13-9-7-6-8-12(13)15(19)22-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,16,18).
What are the key properties of ethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate?
ethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate has a molecular weight of 342.42 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 113147638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).