N-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]methanesulfonamide

C13H26N2O3S — CID 64863095

IUPACN-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]methanesulfonamide
SMILESCCOC1CC(NCCNS(C)(=O)=O)C12CCCC2
InChIInChI=1S/C13H26N2O3S/c1-3-18-12-10-11(13(12)6-4-5-7-13)14-8-9-15-19(2,16)17/h11-12,14-15H,3-10H2,1-2H3
InChIKeyBQHYDKTUUDUVAG-UHFFFAOYSA-N
MW290.43 g/mol
LogP0.86
Rot. Bonds7

About N-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]methanesulfonamide

N-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]methanesulfonamide (PubChem CID 64863095) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is N-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]methanesulfonamide
PubChem CID64863095
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC NameN-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]methanesulfonamide
SMILESCCOC1CC(NCCNS(C)(=O)=O)C12CCCC2
InChIInChI=1S/C13H26N2O3S/c1-3-18-12-10-11(13(12)6-4-5-7-13)14-8-9-15-19(2,16)17/h11-12,14-15H,3-10H2,1-2H3
InChIKeyBQHYDKTUUDUVAG-UHFFFAOYSA-N
XLogP0.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]methanesulfonamide (CID 64863095) is N-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]methanesulfonamide is CCOC1CC(NCCNS(C)(=O)=O)C12CCCC2.
What is the InChIKey of N-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]methanesulfonamide?
The InChIKey is BQHYDKTUUDUVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-3-18-12-10-11(13(12)6-4-5-7-13)14-8-9-15-19(2,16)17/h11-12,14-15H,3-10H2,1-2H3.
What are the key properties of N-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]methanesulfonamide?
N-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]methanesulfonamide has a molecular weight of 290.43 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]ethyl]methanesulfonamide is sourced from PubChem (CID 64863095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).