methyl 3-[azepan-1-ylsulfonyl(methyl)amino]propanoate

C11H22N2O4S — CID 54941894

IUPACmethyl 3-[azepan-1-ylsulfonyl(methyl)amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H22N2O4S/c1-12(10-7-11(14)17-2)18(15,16)13-8-5-3-4-6-9-13/h3-10H2,1-2H3
InChIKeySYHYIUSSKCRQIK-UHFFFAOYSA-N
MW278.37 g/mol
LogP0.60
Rot. Bonds5

About methyl 3-[azepan-1-ylsulfonyl(methyl)amino]propanoate

methyl 3-[azepan-1-ylsulfonyl(methyl)amino]propanoate (PubChem CID 54941894) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is methyl 3-[azepan-1-ylsulfonyl(methyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[azepan-1-ylsulfonyl(methyl)amino]propanoate
PubChem CID54941894
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Namemethyl 3-[azepan-1-ylsulfonyl(methyl)amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H22N2O4S/c1-12(10-7-11(14)17-2)18(15,16)13-8-5-3-4-6-9-13/h3-10H2,1-2H3
InChIKeySYHYIUSSKCRQIK-UHFFFAOYSA-N
XLogP0.60
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[azepan-1-ylsulfonyl(methyl)amino]propanoate?
The IUPAC name of methyl 3-[azepan-1-ylsulfonyl(methyl)amino]propanoate (CID 54941894) is methyl 3-[azepan-1-ylsulfonyl(methyl)amino]propanoate.
What is the SMILES notation for methyl 3-[azepan-1-ylsulfonyl(methyl)amino]propanoate?
The canonical SMILES for methyl 3-[azepan-1-ylsulfonyl(methyl)amino]propanoate is COC(=O)CCN(C)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of methyl 3-[azepan-1-ylsulfonyl(methyl)amino]propanoate?
The InChIKey is SYHYIUSSKCRQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-12(10-7-11(14)17-2)18(15,16)13-8-5-3-4-6-9-13/h3-10H2,1-2H3.
What are the key properties of methyl 3-[azepan-1-ylsulfonyl(methyl)amino]propanoate?
methyl 3-[azepan-1-ylsulfonyl(methyl)amino]propanoate has a molecular weight of 278.37 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[azepan-1-ylsulfonyl(methyl)amino]propanoate is sourced from PubChem (CID 54941894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).