N-methyl-3-[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methyl]benzenesulfonamide

C17H24N2O3S — CID 75472015

IUPACN-methyl-3-[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(CNC2C3CCOC3C23CCC3)c1
InChIInChI=1S/C17H24N2O3S/c1-18-23(20,21)13-5-2-4-12(10-13)11-19-15-14-6-9-22-16(14)17(15)7-3-8-17/h2,4-5,10,14-16,18-19H,3,6-9,11H2,1H3
InChIKeyCXGHVNVGYJDIBJ-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.64
Rot. Bonds5

About N-methyl-3-[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methyl]benzenesulfonamide

N-methyl-3-[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methyl]benzenesulfonamide (PubChem CID 75472015) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is N-methyl-3-[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methyl]benzenesulfonamide
PubChem CID75472015
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC NameN-methyl-3-[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(CNC2C3CCOC3C23CCC3)c1
InChIInChI=1S/C17H24N2O3S/c1-18-23(20,21)13-5-2-4-12(10-13)11-19-15-14-6-9-22-16(14)17(15)7-3-8-17/h2,4-5,10,14-16,18-19H,3,6-9,11H2,1H3
InChIKeyCXGHVNVGYJDIBJ-UHFFFAOYSA-N
XLogP1.64
TPSA67.43 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 ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methyl]benzenesulfonamide?
The IUPAC name of N-methyl-3-[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methyl]benzenesulfonamide (CID 75472015) is N-methyl-3-[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methyl]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methyl]benzenesulfonamide is CNS(=O)(=O)c1cccc(CNC2C3CCOC3C23CCC3)c1.
What is the InChIKey of N-methyl-3-[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methyl]benzenesulfonamide?
The InChIKey is CXGHVNVGYJDIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-18-23(20,21)13-5-2-4-12(10-13)11-19-15-14-6-9-22-16(14)17(15)7-3-8-17/h2,4-5,10,14-16,18-19H,3,6-9,11H2,1H3.
What are the key properties of N-methyl-3-[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methyl]benzenesulfonamide?
N-methyl-3-[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methyl]benzenesulfonamide has a molecular weight of 336.46 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 75472015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).