methyl 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoate

C13H25NO4S — CID 55006170

IUPACmethyl 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C13H25NO4S/c1-14(10-6-9-13(15)18-2)19(16,17)11-12-7-4-3-5-8-12/h12H,3-11H2,1-2H3
InChIKeyALODTFCHQGCICD-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.78
Rot. Bonds7

About methyl 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoate

methyl 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoate (PubChem CID 55006170) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is methyl 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoate
PubChem CID55006170
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Namemethyl 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C13H25NO4S/c1-14(10-6-9-13(15)18-2)19(16,17)11-12-7-4-3-5-8-12/h12H,3-11H2,1-2H3
InChIKeyALODTFCHQGCICD-UHFFFAOYSA-N
XLogP1.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoate?
The IUPAC name of methyl 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoate (CID 55006170) is methyl 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoate.
What is the SMILES notation for methyl 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoate?
The canonical SMILES for methyl 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoate is COC(=O)CCCN(C)S(=O)(=O)CC1CCCCC1.
What is the InChIKey of methyl 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoate?
The InChIKey is ALODTFCHQGCICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-14(10-6-9-13(15)18-2)19(16,17)11-12-7-4-3-5-8-12/h12H,3-11H2,1-2H3.
What are the key properties of methyl 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoate?
methyl 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoate has a molecular weight of 291.41 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoate is sourced from PubChem (CID 55006170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).