N-[1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine

C19H27NO3S — CID 75516939

IUPACN-[1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
SMILESCC(NC1C2CCOC2C12CCCC2)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H27NO3S/c1-13(14-5-7-15(8-6-14)24(2,21)22)20-17-16-9-12-23-18(16)19(17)10-3-4-11-19/h5-8,13,16-18,20H,3-4,9-12H2,1-2H3
InChIKeySYSYBJAXTLVLNL-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.09
Rot. Bonds4

About N-[1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine

N-[1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine (PubChem CID 75516939) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-[1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine.

Molecular Properties

Compound NameN-[1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
PubChem CID75516939
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC NameN-[1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
SMILESCC(NC1C2CCOC2C12CCCC2)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H27NO3S/c1-13(14-5-7-15(8-6-14)24(2,21)22)20-17-16-9-12-23-18(16)19(17)10-3-4-11-19/h5-8,13,16-18,20H,3-4,9-12H2,1-2H3
InChIKeySYSYBJAXTLVLNL-UHFFFAOYSA-N
XLogP3.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine?
The IUPAC name of N-[1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine (CID 75516939) is N-[1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine.
What is the SMILES notation for N-[1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine?
The canonical SMILES for N-[1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine is CC(NC1C2CCOC2C12CCCC2)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine?
The InChIKey is SYSYBJAXTLVLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-13(14-5-7-15(8-6-14)24(2,21)22)20-17-16-9-12-23-18(16)19(17)10-3-4-11-19/h5-8,13,16-18,20H,3-4,9-12H2,1-2H3.
What are the key properties of N-[1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine?
N-[1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine has a molecular weight of 349.50 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylsulfonylphenyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine is sourced from PubChem (CID 75516939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).