methyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate

C18H27N3O5S — CID 113071198

IUPACmethyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate
SMILESCOC(=O)c1cccc(N(CCNC(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C18H27N3O5S/c1-26-17(22)14-7-6-10-16(13-14)21(27(2,24)25)12-11-19-18(23)20-15-8-4-3-5-9-15/h6-7,10,13,15H,3-5,8-9,11-12H2,1-2H3,(H2,19,20,23)
InChIKeyPXSPTPLIUBHAPU-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.87
Rot. Bonds7

About methyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate

methyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate (PubChem CID 113071198) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate
PubChem CID113071198
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Namemethyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate
SMILESCOC(=O)c1cccc(N(CCNC(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C18H27N3O5S/c1-26-17(22)14-7-6-10-16(13-14)21(27(2,24)25)12-11-19-18(23)20-15-8-4-3-5-9-15/h6-7,10,13,15H,3-5,8-9,11-12H2,1-2H3,(H2,19,20,23)
InChIKeyPXSPTPLIUBHAPU-UHFFFAOYSA-N
XLogP1.87
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclohexyl-3-[2-(3-methoxy-N-methylsulfonylanilino)ethyl]urea
CID 113070457
methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113145595
1-cyclohexyl-3-[2-(3-methyl-N-methylsulfonylanilino)ethyl]urea
CID 113068655
methyl 3-[[2-(cyclohexylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155935
1-cyclopropyl-3-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]urea
CID 113071523
1-cyclopropyl-3-[2-(N-methylsulfonylanilino)ethyl]urea
CID 113068483
methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155927
1-cyclohexyl-3-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)ethyl]urea
CID 113070684
1-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea
CID 113071624
methyl 3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 113145586
methyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate
CID 113176252
methyl 4-[[2-(cycloheptylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156039

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate?
The IUPAC name of methyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate (CID 113071198) is methyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate is COC(=O)c1cccc(N(CCNC(=O)NC2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate?
The InChIKey is PXSPTPLIUBHAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-26-17(22)14-7-6-10-16(13-14)21(27(2,24)25)12-11-19-18(23)20-15-8-4-3-5-9-15/h6-7,10,13,15H,3-5,8-9,11-12H2,1-2H3,(H2,19,20,23).
What are the key properties of methyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate?
methyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate has a molecular weight of 397.50 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate is sourced from PubChem (CID 113071198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).