3-[(azocan-1-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid

C14H26N2O5S — CID 166295202

IUPAC3-[(azocan-1-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid
SMILESCOC1(CNS(=O)(=O)N2CCCCCCC2)CC(C(=O)O)C1
InChIInChI=1S/C14H26N2O5S/c1-21-14(9-12(10-14)13(17)18)11-15-22(19,20)16-7-5-3-2-4-6-8-16/h12,15H,2-11H2,1H3,(H,17,18)
InChIKeyKKHIDFJQWRFUMR-UHFFFAOYSA-N
MW334.44 g/mol
LogP0.97
Rot. Bonds6

About 3-[(azocan-1-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid

3-[(azocan-1-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid (PubChem CID 166295202) has the molecular formula C14H26N2O5S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-[(azocan-1-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(azocan-1-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid
PubChem CID166295202
Molecular FormulaC14H26N2O5S
Molecular Weight334.44 g/mol
Exact Mass334.16
IUPAC Name3-[(azocan-1-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid
SMILESCOC1(CNS(=O)(=O)N2CCCCCCC2)CC(C(=O)O)C1
InChIInChI=1S/C14H26N2O5S/c1-21-14(9-12(10-14)13(17)18)11-15-22(19,20)16-7-5-3-2-4-6-8-16/h12,15H,2-11H2,1H3,(H,17,18)
InChIKeyKKHIDFJQWRFUMR-UHFFFAOYSA-N
XLogP0.97
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methoxy-3-[[(2-methylpiperidin-1-yl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 166273614

Frequently Asked Questions

What is the IUPAC name of 3-[(azocan-1-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(azocan-1-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid (CID 166295202) is 3-[(azocan-1-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(azocan-1-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(azocan-1-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid is COC1(CNS(=O)(=O)N2CCCCCCC2)CC(C(=O)O)C1.
What is the InChIKey of 3-[(azocan-1-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid?
The InChIKey is KKHIDFJQWRFUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O5S/c1-21-14(9-12(10-14)13(17)18)11-15-22(19,20)16-7-5-3-2-4-6-8-16/h12,15H,2-11H2,1H3,(H,17,18).
What are the key properties of 3-[(azocan-1-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid?
3-[(azocan-1-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid has a molecular weight of 334.44 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(azocan-1-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 166295202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).