N-(3-ethylsulfonylphenyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine

C17H23NO3S — CID 75506828

IUPACN-(3-ethylsulfonylphenyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
SMILESCCS(=O)(=O)c1cccc(NC2C3CCOC3C23CCC3)c1
InChIInChI=1S/C17H23NO3S/c1-2-22(19,20)13-6-3-5-12(11-13)18-15-14-7-10-21-16(14)17(15)8-4-9-17/h3,5-6,11,14-16,18H,2,4,7-10H2,1H3
InChIKeyDDZTVKYFLXERLM-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.85
Rot. Bonds4

About N-(3-ethylsulfonylphenyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine

N-(3-ethylsulfonylphenyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine (PubChem CID 75506828) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is N-(3-ethylsulfonylphenyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine.

Molecular Properties

Compound NameN-(3-ethylsulfonylphenyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
PubChem CID75506828
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC NameN-(3-ethylsulfonylphenyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
SMILESCCS(=O)(=O)c1cccc(NC2C3CCOC3C23CCC3)c1
InChIInChI=1S/C17H23NO3S/c1-2-22(19,20)13-6-3-5-12(11-13)18-15-14-7-10-21-16(14)17(15)8-4-9-17/h3,5-6,11,14-16,18H,2,4,7-10H2,1H3
InChIKeyDDZTVKYFLXERLM-UHFFFAOYSA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfonylphenyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The IUPAC name of N-(3-ethylsulfonylphenyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine (CID 75506828) is N-(3-ethylsulfonylphenyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine.
What is the SMILES notation for N-(3-ethylsulfonylphenyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The canonical SMILES for N-(3-ethylsulfonylphenyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine is CCS(=O)(=O)c1cccc(NC2C3CCOC3C23CCC3)c1.
What is the InChIKey of N-(3-ethylsulfonylphenyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The InChIKey is DDZTVKYFLXERLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-2-22(19,20)13-6-3-5-12(11-13)18-15-14-7-10-21-16(14)17(15)8-4-9-17/h3,5-6,11,14-16,18H,2,4,7-10H2,1H3.
What are the key properties of N-(3-ethylsulfonylphenyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
N-(3-ethylsulfonylphenyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine has a molecular weight of 321.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfonylphenyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine is sourced from PubChem (CID 75506828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).