methyl 3-[2-(propylamino)cycloheptyl]sulfonylpropanoate

C14H27NO4S — CID 64675556

IUPACmethyl 3-[2-(propylamino)cycloheptyl]sulfonylpropanoate
SMILESCCCNC1CCCCCC1S(=O)(=O)CCC(=O)OC
InChIInChI=1S/C14H27NO4S/c1-3-10-15-12-7-5-4-6-8-13(12)20(17,18)11-9-14(16)19-2/h12-13,15H,3-11H2,1-2H3
InChIKeyZLCBUJGNNGJVNX-UHFFFAOYSA-N
MW305.44 g/mol
LogP1.67
Rot. Bonds7

About methyl 3-[2-(propylamino)cycloheptyl]sulfonylpropanoate

methyl 3-[2-(propylamino)cycloheptyl]sulfonylpropanoate (PubChem CID 64675556) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is methyl 3-[2-(propylamino)cycloheptyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(propylamino)cycloheptyl]sulfonylpropanoate
PubChem CID64675556
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Namemethyl 3-[2-(propylamino)cycloheptyl]sulfonylpropanoate
SMILESCCCNC1CCCCCC1S(=O)(=O)CCC(=O)OC
InChIInChI=1S/C14H27NO4S/c1-3-10-15-12-7-5-4-6-8-13(12)20(17,18)11-9-14(16)19-2/h12-13,15H,3-11H2,1-2H3
InChIKeyZLCBUJGNNGJVNX-UHFFFAOYSA-N
XLogP1.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(propylamino)cycloheptyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[2-(propylamino)cycloheptyl]sulfonylpropanoate (CID 64675556) is methyl 3-[2-(propylamino)cycloheptyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[2-(propylamino)cycloheptyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[2-(propylamino)cycloheptyl]sulfonylpropanoate is CCCNC1CCCCCC1S(=O)(=O)CCC(=O)OC.
What is the InChIKey of methyl 3-[2-(propylamino)cycloheptyl]sulfonylpropanoate?
The InChIKey is ZLCBUJGNNGJVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-3-10-15-12-7-5-4-6-8-13(12)20(17,18)11-9-14(16)19-2/h12-13,15H,3-11H2,1-2H3.
What are the key properties of methyl 3-[2-(propylamino)cycloheptyl]sulfonylpropanoate?
methyl 3-[2-(propylamino)cycloheptyl]sulfonylpropanoate has a molecular weight of 305.44 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(propylamino)cycloheptyl]sulfonylpropanoate is sourced from PubChem (CID 64675556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).