methyl 4-[azepan-1-ylsulfonyl(methyl)amino]butanoate

C12H24N2O4S — CID 54940578

IUPACmethyl 4-[azepan-1-ylsulfonyl(methyl)amino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H24N2O4S/c1-13(9-7-8-12(15)18-2)19(16,17)14-10-5-3-4-6-11-14/h3-11H2,1-2H3
InChIKeyVZPMWPVXXMKXBR-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.99
Rot. Bonds6

About methyl 4-[azepan-1-ylsulfonyl(methyl)amino]butanoate

methyl 4-[azepan-1-ylsulfonyl(methyl)amino]butanoate (PubChem CID 54940578) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is methyl 4-[azepan-1-ylsulfonyl(methyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[azepan-1-ylsulfonyl(methyl)amino]butanoate
PubChem CID54940578
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Namemethyl 4-[azepan-1-ylsulfonyl(methyl)amino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H24N2O4S/c1-13(9-7-8-12(15)18-2)19(16,17)14-10-5-3-4-6-11-14/h3-11H2,1-2H3
InChIKeyVZPMWPVXXMKXBR-UHFFFAOYSA-N
XLogP0.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-(azepan-1-yl)butanoate
CID 30403373
Methyl 4-(1-methylazepan-1-ium-1-yl)butanoate
CID 132041837
4-[Azepan-1-ylsulfonyl(methyl)amino]butanoic acid
CID 43329699
Methyl 1-(azepan-1-ylsulfonyl)piperidine-4-carboxylate
CID 43409811
Ethyl 4-(azepan-1-ylsulfonylamino)butanoate
CID 51075371
Methyl 3-[azepan-1-ylsulfonyl(ethyl)amino]propanoate
CID 54899702
Methyl 4-[diethylsulfamoyl(methyl)amino]butanoate
CID 54940539
Methyl 3-[azepan-1-ylsulfonyl(methyl)amino]propanoate
CID 54941894
Methyl 4-[dipropylsulfamoyl(methyl)amino]butanoate
CID 54942529
Methyl 4-[[butyl(methyl)sulfamoyl]-methylamino]butanoate
CID 54942530
Methyl 4-[methyl-(2-methylpiperidin-1-yl)sulfonylamino]butanoate
CID 54942768
Methyl 4-[methyl(piperidin-1-ylsulfonyl)amino]butanoate
CID 54943298

Frequently Asked Questions

What is the IUPAC name of methyl 4-[azepan-1-ylsulfonyl(methyl)amino]butanoate?
The IUPAC name of methyl 4-[azepan-1-ylsulfonyl(methyl)amino]butanoate (CID 54940578) is methyl 4-[azepan-1-ylsulfonyl(methyl)amino]butanoate.
What is the SMILES notation for methyl 4-[azepan-1-ylsulfonyl(methyl)amino]butanoate?
The canonical SMILES for methyl 4-[azepan-1-ylsulfonyl(methyl)amino]butanoate is COC(=O)CCCN(C)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of methyl 4-[azepan-1-ylsulfonyl(methyl)amino]butanoate?
The InChIKey is VZPMWPVXXMKXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-13(9-7-8-12(15)18-2)19(16,17)14-10-5-3-4-6-11-14/h3-11H2,1-2H3.
What are the key properties of methyl 4-[azepan-1-ylsulfonyl(methyl)amino]butanoate?
methyl 4-[azepan-1-ylsulfonyl(methyl)amino]butanoate has a molecular weight of 292.40 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[azepan-1-ylsulfonyl(methyl)amino]butanoate is sourced from PubChem (CID 54940578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).