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

C17H24N2O5S — CID 113155935

IUPACmethyl 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1cccc(N(CC(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C17H24N2O5S/c1-24-17(21)13-7-6-10-15(11-13)19(25(2,22)23)12-16(20)18-14-8-4-3-5-9-14/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H,18,20)
InChIKeyIEJPAJXZZSPUEA-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.69
Rot. Bonds6

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

methyl 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylsulfonylamino]benzoate (PubChem CID 113155935) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is methyl 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
PubChem CID113155935
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Namemethyl 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1cccc(N(CC(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C17H24N2O5S/c1-24-17(21)13-7-6-10-15(11-13)19(25(2,22)23)12-16(20)18-14-8-4-3-5-9-14/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H,18,20)
InChIKeyIEJPAJXZZSPUEA-UHFFFAOYSA-N
XLogP1.69
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155927
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-cyclohexylacetamide
CID 1000068
methyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate
CID 113071198
2-(3-bromo-N-methylsulfonylanilino)-N-cyclopentylacetamide
CID 999619
methyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate
CID 113176252
N-cycloheptyl-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 113155209
methyl 3-[methylsulfonyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate
CID 113155932
N-cycloheptyl-2-(2,6-dichloro-N-methylsulfonylanilino)acetamide
CID 113156955
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylacetamide
CID 113154945
methyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156002

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The IUPAC name of methyl 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylsulfonylamino]benzoate (CID 113155935) is methyl 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylsulfonylamino]benzoate is COC(=O)c1cccc(N(CC(=O)NC2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The InChIKey is IEJPAJXZZSPUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-24-17(21)13-7-6-10-15(11-13)19(25(2,22)23)12-16(20)18-14-8-4-3-5-9-14/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H,18,20).
What are the key properties of methyl 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylsulfonylamino]benzoate?
methyl 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylsulfonylamino]benzoate has a molecular weight of 368.46 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylsulfonylamino]benzoate is sourced from PubChem (CID 113155935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).