methyl 4-[(3,3,5,5-tetramethylcyclohexyl)sulfamoyl]butanoate

C15H29NO4S — CID 115919099

IUPACmethyl 4-[(3,3,5,5-tetramethylcyclohexyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NC1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C15H29NO4S/c1-14(2)9-12(10-15(3,4)11-14)16-21(18,19)8-6-7-13(17)20-5/h12,16H,6-11H2,1-5H3
InChIKeyHPHYLKWYJJLNBO-UHFFFAOYSA-N
MW319.47 g/mol
LogP2.46
Rot. Bonds6

About methyl 4-[(3,3,5,5-tetramethylcyclohexyl)sulfamoyl]butanoate

methyl 4-[(3,3,5,5-tetramethylcyclohexyl)sulfamoyl]butanoate (PubChem CID 115919099) has the molecular formula C15H29NO4S and a molecular weight of 319.47 g/mol. Its IUPAC name is methyl 4-[(3,3,5,5-tetramethylcyclohexyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3,3,5,5-tetramethylcyclohexyl)sulfamoyl]butanoate
PubChem CID115919099
Molecular FormulaC15H29NO4S
Molecular Weight319.47 g/mol
Exact Mass319.18
IUPAC Namemethyl 4-[(3,3,5,5-tetramethylcyclohexyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NC1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C15H29NO4S/c1-14(2)9-12(10-15(3,4)11-14)16-21(18,19)8-6-7-13(17)20-5/h12,16H,6-11H2,1-5H3
InChIKeyHPHYLKWYJJLNBO-UHFFFAOYSA-N
XLogP2.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(3,3-dimethylcyclopentyl)sulfamoyl]butanoate
CID 115881165
3-(methylamino)-N-(3,3,5,5-tetramethylcyclohexyl)propane-1-sulfonamide
CID 106077359
4-chloro-N-(3,3,5,5-tetramethylcyclohexyl)butane-1-sulfonamide
CID 116816465
methyl 4-[(4-hydroxycyclohexyl)sulfamoyl]butanoate
CID 54952583
2-[(3,3,5,5-tetramethylcyclohexyl)sulfamoyl]acetic acid
CID 103965500
methyl 4-(oxolan-3-ylsulfamoyl)butanoate
CID 80716402
methyl 4-[(1-tert-butylpiperidin-4-yl)sulfamoyl]butanoate
CID 61460468
methyl 4-[(3-methylsulfanylcyclopentyl)sulfamoyl]butanoate
CID 103697953
methyl 4-[(2-methyloxan-4-yl)sulfamoyl]butanoate
CID 113346278
N-(3,3-dimethylcyclopentyl)-3-methoxypropane-1-sulfonamide
CID 115881104
methyl 4-[(1-ethylpiperidin-3-yl)sulfamoyl]butanoate
CID 61460228
methyl 4-(1,2,3,4-tetrahydronaphthalen-2-ylsulfamoyl)butanoate
CID 62305600

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,3,5,5-tetramethylcyclohexyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[(3,3,5,5-tetramethylcyclohexyl)sulfamoyl]butanoate (CID 115919099) is methyl 4-[(3,3,5,5-tetramethylcyclohexyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(3,3,5,5-tetramethylcyclohexyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(3,3,5,5-tetramethylcyclohexyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)NC1CC(C)(C)CC(C)(C)C1.
What is the InChIKey of methyl 4-[(3,3,5,5-tetramethylcyclohexyl)sulfamoyl]butanoate?
The InChIKey is HPHYLKWYJJLNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4S/c1-14(2)9-12(10-15(3,4)11-14)16-21(18,19)8-6-7-13(17)20-5/h12,16H,6-11H2,1-5H3.
What are the key properties of methyl 4-[(3,3,5,5-tetramethylcyclohexyl)sulfamoyl]butanoate?
methyl 4-[(3,3,5,5-tetramethylcyclohexyl)sulfamoyl]butanoate has a molecular weight of 319.47 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,3,5,5-tetramethylcyclohexyl)sulfamoyl]butanoate is sourced from PubChem (CID 115919099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).