methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate

C14H18N2O5S — CID 113155927

IUPACmethyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1cccc(N(CC(=O)NC2CC2)S(C)(=O)=O)c1
InChIInChI=1S/C14H18N2O5S/c1-21-14(18)10-4-3-5-12(8-10)16(22(2,19)20)9-13(17)15-11-6-7-11/h3-5,8,11H,6-7,9H2,1-2H3,(H,15,17)
InChIKeyBTBJXRXOPWWRFM-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.52
Rot. Bonds6

About methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate

methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate (PubChem CID 113155927) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
PubChem CID113155927
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Namemethyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1cccc(N(CC(=O)NC2CC2)S(C)(=O)=O)c1
InChIInChI=1S/C14H18N2O5S/c1-21-14(18)10-4-3-5-12(8-10)16(22(2,19)20)9-13(17)15-11-6-7-11/h3-5,8,11H,6-7,9H2,1-2H3,(H,15,17)
InChIKeyBTBJXRXOPWWRFM-UHFFFAOYSA-N
XLogP0.52
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155935
methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113145595
methyl 4-[[2-(cycloheptylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156039
2-(3-bromo-N-methylsulfonylanilino)-N-cyclopentylacetamide
CID 999619
2-(3-bromo-N-methylsulfonylanilino)-N-cyclohexylacetamide
CID 1000068
methyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate
CID 113071198
methyl 3-[methylsulfonyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate
CID 113155932
methyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate
CID 113176252
methyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156002
methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 2231397
N-cyclopropyl-2-[4-(diethylamino)-N-methylsulfonylanilino]acetamide
CID 113156212
2-(3-acetyl-N-methylsulfonylanilino)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 1243640

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The IUPAC name of methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate (CID 113155927) is methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate is COC(=O)c1cccc(N(CC(=O)NC2CC2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The InChIKey is BTBJXRXOPWWRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-21-14(18)10-4-3-5-12(8-10)16(22(2,19)20)9-13(17)15-11-6-7-11/h3-5,8,11H,6-7,9H2,1-2H3,(H,15,17).
What are the key properties of methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate?
methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate has a molecular weight of 326.37 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate is sourced from PubChem (CID 113155927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).