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

C12H24N2O4S — CID 54899702

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

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

methyl 3-[azepan-1-ylsulfonyl(ethyl)amino]propanoate (PubChem CID 54899702) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is methyl 3-[azepan-1-ylsulfonyl(ethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[azepan-1-ylsulfonyl(ethyl)amino]propanoate
PubChem CID54899702
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Namemethyl 3-[azepan-1-ylsulfonyl(ethyl)amino]propanoate
SMILESCCN(CCC(=O)OC)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H24N2O4S/c1-3-13(11-8-12(15)18-2)19(16,17)14-9-6-4-5-7-10-14/h3-11H2,1-2H3
InChIKeyHCXODSSZEWOKEN-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[azepan-1-ylsulfonyl(ethyl)amino]propanoate?
The IUPAC name of methyl 3-[azepan-1-ylsulfonyl(ethyl)amino]propanoate (CID 54899702) is methyl 3-[azepan-1-ylsulfonyl(ethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[azepan-1-ylsulfonyl(ethyl)amino]propanoate?
The canonical SMILES for methyl 3-[azepan-1-ylsulfonyl(ethyl)amino]propanoate is CCN(CCC(=O)OC)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of methyl 3-[azepan-1-ylsulfonyl(ethyl)amino]propanoate?
The InChIKey is HCXODSSZEWOKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-3-13(11-8-12(15)18-2)19(16,17)14-9-6-4-5-7-10-14/h3-11H2,1-2H3.
What are the key properties of methyl 3-[azepan-1-ylsulfonyl(ethyl)amino]propanoate?
methyl 3-[azepan-1-ylsulfonyl(ethyl)amino]propanoate 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 3-[azepan-1-ylsulfonyl(ethyl)amino]propanoate is sourced from PubChem (CID 54899702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).