ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]benzoate

C15H22N2O5S — CID 113071784

IUPACethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CCNC(=O)CC)S(C)(=O)=O)cc1
InChIInChI=1S/C15H22N2O5S/c1-4-14(18)16-10-11-17(23(3,20)21)13-8-6-12(7-9-13)15(19)22-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,16,18)
InChIKeyYCXJUSHRXPVQNZ-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.16
Rot. Bonds8

About ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]benzoate

ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]benzoate (PubChem CID 113071784) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]benzoate
PubChem CID113071784
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Nameethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CCNC(=O)CC)S(C)(=O)=O)cc1
InChIInChI=1S/C15H22N2O5S/c1-4-14(18)16-10-11-17(23(3,20)21)13-8-6-12(7-9-13)15(19)22-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,16,18)
InChIKeyYCXJUSHRXPVQNZ-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-ethoxy-N-methylsulfonylanilino)ethyl]propanamide
CID 113070592
ethyl N-[2-(4-methyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113068739
methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate
CID 113071235
methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate
CID 113071226
ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361162
ethyl 4-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361320
N-[2-(4-acetyl-N-methylsulfonylanilino)ethyl]-2-phenylacetamide
CID 113071035
ethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate
CID 1281132
N-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]propanamide
CID 113072400
N-[2-(4-ethyl-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113069223
ethyl 4-[2-acetamidoethyl(acetyl)amino]benzoate
CID 113063225
methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 113145627

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]benzoate?
The IUPAC name of ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]benzoate (CID 113071784) is ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]benzoate is CCOC(=O)c1ccc(N(CCNC(=O)CC)S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]benzoate?
The InChIKey is YCXJUSHRXPVQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-4-14(18)16-10-11-17(23(3,20)21)13-8-6-12(7-9-13)15(19)22-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,16,18).
What are the key properties of ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]benzoate?
ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]benzoate has a molecular weight of 342.42 g/mol, XLogP of 1.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]benzoate is sourced from PubChem (CID 113071784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).