[2-(cyclohexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C17H23NO4S — CID 2343761

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)NC1CCCCC1
InChIInChI=1S/C17H23NO4S/c1-21-15-10-13(23-2)8-9-14(15)17(20)22-11-16(19)18-12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3,(H,18,19)
InChIKeyCXVRXABDTDHXMG-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.02
Rot. Bonds6

About [2-(cyclohexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-(cyclohexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 2343761) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID2343761
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)NC1CCCCC1
InChIInChI=1S/C17H23NO4S/c1-21-15-10-13(23-2)8-9-14(15)17(20)22-11-16(19)18-12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3,(H,18,19)
InChIKeyCXVRXABDTDHXMG-UHFFFAOYSA-N
XLogP3.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-4-(methylsulfanyl)-N-[2-(morpholin-4-yl)ethyl]benzamide
CID 748516
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-ethoxybenzoate
CID 2636785
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 4044535
[2-(Cyclopentylamino)-2-oxoethyl] 2-methoxybenzoate
CID 4162556
[1-(Cyclopropylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 4877306
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 4881816
2-methoxy-4-(methylsulfanyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide
CID 2889735
N-cyclohexyl-2-methoxy-4-(methylsulfanyl)benzamide
CID 842497
N-[2-(4-fluorophenoxy)ethyl]-2-methoxy-4-(methylsulfanyl)benzamide
CID 614253
N-isopropyl-2-methoxy-4-(methylthio)benzamide
CID 669888
N-benzyl-2-methoxy-4-(methylsulfanyl)benzamide
CID 842265
Methyl 2-[2-(cyclohexylamino)-2-oxoethoxy]benzoate
CID 891719

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 2343761) is [2-(cyclohexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is CXVRXABDTDHXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-21-15-10-13(23-2)8-9-14(15)17(20)22-11-16(19)18-12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3,(H,18,19).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-(cyclohexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 337.44 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 2343761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).