methyl 4-[(3-methylsulfanylcyclopentyl)sulfamoyl]butanoate

C11H21NO4S2 — CID 103697953

IUPACmethyl 4-[(3-methylsulfanylcyclopentyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NC1CCC(SC)C1
InChIInChI=1S/C11H21NO4S2/c1-16-11(13)4-3-7-18(14,15)12-9-5-6-10(8-9)17-2/h9-10,12H,3-8H2,1-2H3
InChIKeyXBMYIHMFFBJYIN-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.14
Rot. Bonds7

About methyl 4-[(3-methylsulfanylcyclopentyl)sulfamoyl]butanoate

methyl 4-[(3-methylsulfanylcyclopentyl)sulfamoyl]butanoate (PubChem CID 103697953) has the molecular formula C11H21NO4S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is methyl 4-[(3-methylsulfanylcyclopentyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-methylsulfanylcyclopentyl)sulfamoyl]butanoate
PubChem CID103697953
Molecular FormulaC11H21NO4S2
Molecular Weight295.43 g/mol
Exact Mass295.09
IUPAC Namemethyl 4-[(3-methylsulfanylcyclopentyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NC1CCC(SC)C1
InChIInChI=1S/C11H21NO4S2/c1-16-11(13)4-3-7-18(14,15)12-9-5-6-10(8-9)17-2/h9-10,12H,3-8H2,1-2H3
InChIKeyXBMYIHMFFBJYIN-UHFFFAOYSA-N
XLogP1.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylsulfanylcyclopentyl)propane-1-sulfonamide
CID 103697967
4-[(4-methylsulfanylcyclohexyl)sulfamoyl]butanoic acid
CID 114122691
methyl 4-[(4-hydroxycyclohexyl)sulfamoyl]butanoate
CID 54952583
methyl 4-(oxolan-3-ylsulfamoyl)butanoate
CID 80716402
methyl 4-[(2-methyloxan-4-yl)sulfamoyl]butanoate
CID 113346278
3-(cyclopropylamino)-N-(3-methylsulfanylcyclohexyl)propane-1-sulfonamide
CID 106091366
methyl 4-[(3,3-dimethylcyclopentyl)sulfamoyl]butanoate
CID 115881165
methyl 4-[(3,3,5,5-tetramethylcyclohexyl)sulfamoyl]butanoate
CID 115919099
methyl 4-[(1-tert-butylpiperidin-4-yl)sulfamoyl]butanoate
CID 61460468
methyl 4-[(1-ethylpiperidin-3-yl)sulfamoyl]butanoate
CID 61460228
methyl 4-(1,2,3,4-tetrahydronaphthalen-2-ylsulfamoyl)butanoate
CID 62305600
1-[4-(hydroxymethyl)phenyl]-N-(3-methylsulfanylcyclopentyl)methanesulfonamide
CID 106001768

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methylsulfanylcyclopentyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[(3-methylsulfanylcyclopentyl)sulfamoyl]butanoate (CID 103697953) is methyl 4-[(3-methylsulfanylcyclopentyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(3-methylsulfanylcyclopentyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(3-methylsulfanylcyclopentyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)NC1CCC(SC)C1.
What is the InChIKey of methyl 4-[(3-methylsulfanylcyclopentyl)sulfamoyl]butanoate?
The InChIKey is XBMYIHMFFBJYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S2/c1-16-11(13)4-3-7-18(14,15)12-9-5-6-10(8-9)17-2/h9-10,12H,3-8H2,1-2H3.
What are the key properties of methyl 4-[(3-methylsulfanylcyclopentyl)sulfamoyl]butanoate?
methyl 4-[(3-methylsulfanylcyclopentyl)sulfamoyl]butanoate has a molecular weight of 295.43 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methylsulfanylcyclopentyl)sulfamoyl]butanoate is sourced from PubChem (CID 103697953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).