ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate

C16H25N3O5S — CID 113072144

IUPACethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCNC(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C16H25N3O5S/c1-5-24-15(20)13-8-6-7-9-14(13)19(25(4,22)23)11-10-17-16(21)18-12(2)3/h6-9,12H,5,10-11H2,1-4H3,(H2,17,18,21)
InChIKeyGQUBCFWIPPDQJN-UHFFFAOYSA-N
MW371.46 g/mol
LogP1.34
Rot. Bonds8

About ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate

ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate (PubChem CID 113072144) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate
PubChem CID113072144
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Nameethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCNC(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C16H25N3O5S/c1-5-24-15(20)13-8-6-7-9-14(13)19(25(4,22)23)11-10-17-16(21)18-12(2)3/h6-9,12H,5,10-11H2,1-4H3,(H2,17,18,21)
InChIKeyGQUBCFWIPPDQJN-UHFFFAOYSA-N
XLogP1.34
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
CID 113072126
ethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate
CID 113072131
1-[2-(2-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113069707
methyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate
CID 113071161
methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
CID 113071138
ethyl 2-[[3-(tert-butylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113146691
1-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113072449
1-[2-(4-ethoxy-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113070637
ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate
CID 113146683
ethyl 2-[(2-anilino-2-oxoethyl)-methylsulfonylamino]benzoate
CID 113157108
N-[2-(2-ethoxy-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide
CID 113070548
2-methyl-N-[2-(2-methyl-N-methylsulfonylanilino)ethyl]benzamide
CID 113068533

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate?
The IUPAC name of ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate (CID 113072144) is ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate?
The canonical SMILES for ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate is CCOC(=O)c1ccccc1N(CCNC(=O)NC(C)C)S(C)(=O)=O.
What is the InChIKey of ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate?
The InChIKey is GQUBCFWIPPDQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-5-24-15(20)13-8-6-7-9-14(13)19(25(4,22)23)11-10-17-16(21)18-12(2)3/h6-9,12H,5,10-11H2,1-4H3,(H2,17,18,21).
What are the key properties of ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate?
ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate has a molecular weight of 371.46 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate is sourced from PubChem (CID 113072144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).