4-[2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)ethyl]benzenesulfonamide

C17H24N2O3S — CID 86782382

IUPAC4-[2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNC2C3CCOC3C23CCC3)cc1
InChIInChI=1S/C17H24N2O3S/c18-23(20,21)13-4-2-12(3-5-13)6-10-19-15-14-7-11-22-16(14)17(15)8-1-9-17/h2-5,14-16,19H,1,6-11H2,(H2,18,20,21)
InChIKeyBWOPOPUQJREOPL-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.42
Rot. Bonds5

About 4-[2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)ethyl]benzenesulfonamide

4-[2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)ethyl]benzenesulfonamide (PubChem CID 86782382) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 4-[2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)ethyl]benzenesulfonamide
PubChem CID86782382
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name4-[2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNC2C3CCOC3C23CCC3)cc1
InChIInChI=1S/C17H24N2O3S/c18-23(20,21)13-4-2-12(3-5-13)6-10-19-15-14-7-11-22-16(14)17(15)8-1-9-17/h2-5,14-16,19H,1,6-11H2,(H2,18,20,21)
InChIKeyBWOPOPUQJREOPL-UHFFFAOYSA-N
XLogP1.42
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)ethyl]benzenesulfonamide (CID 86782382) is 4-[2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNC2C3CCOC3C23CCC3)cc1.
What is the InChIKey of 4-[2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)ethyl]benzenesulfonamide?
The InChIKey is BWOPOPUQJREOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c18-23(20,21)13-4-2-12(3-5-13)6-10-19-15-14-7-11-22-16(14)17(15)8-1-9-17/h2-5,14-16,19H,1,6-11H2,(H2,18,20,21).
What are the key properties of 4-[2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)ethyl]benzenesulfonamide?
4-[2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)ethyl]benzenesulfonamide has a molecular weight of 336.46 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 86782382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).