methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate

C18H26N2O5S — CID 113145595

IUPACmethyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1cccc(N(CCC(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C18H26N2O5S/c1-25-18(22)14-7-6-10-16(13-14)20(26(2,23)24)12-11-17(21)19-15-8-4-3-5-9-15/h6-7,10,13,15H,3-5,8-9,11-12H2,1-2H3,(H,19,21)
InChIKeyRMXDJSOWRALTFG-UHFFFAOYSA-N
MW382.48 g/mol
LogP2.08
Rot. Bonds7

About methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate

methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate (PubChem CID 113145595) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
PubChem CID113145595
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Namemethyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1cccc(N(CCC(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C18H26N2O5S/c1-25-18(22)14-7-6-10-16(13-14)20(26(2,23)24)12-11-17(21)19-15-8-4-3-5-9-15/h6-7,10,13,15H,3-5,8-9,11-12H2,1-2H3,(H,19,21)
InChIKeyRMXDJSOWRALTFG-UHFFFAOYSA-N
XLogP2.08
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.08
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-[2-(cyclohexylcarbamoylamino)ethyl-methylsulfonylamino]benzoate
CID 113071198
methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155927
methyl 3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 113145586
N-cycloheptyl-3-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
CID 113145193
3-(3-cyano-N-methylsulfonylanilino)-N-cyclopentylpropanamide
CID 113146821
methyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate
CID 113176252
N-cyclopentyl-3-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 113142233
3-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-cyclopentylpropanamide
CID 113144351
4-(3-chloro-N-methylsulfonylanilino)-N-cyclooctylbutanamide
CID 9173514
methyl 3-[methylsulfonyl-[3-oxo-3-(prop-2-enylamino)propyl]amino]benzoate
CID 113145588
3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide
CID 113144205

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate?
The IUPAC name of methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate (CID 113145595) is methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate is COC(=O)c1cccc(N(CCC(=O)NC2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate?
The InChIKey is RMXDJSOWRALTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-25-18(22)14-7-6-10-16(13-14)20(26(2,23)24)12-11-17(21)19-15-8-4-3-5-9-15/h6-7,10,13,15H,3-5,8-9,11-12H2,1-2H3,(H,19,21).
What are the key properties of methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate?
methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate has a molecular weight of 382.48 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate is sourced from PubChem (CID 113145595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).