N-[(3-chlorocyclobutyl)methyl]-2-ethoxyethanesulfonamide

C9H18ClNO3S — CID 66004398

IUPACN-[(3-chlorocyclobutyl)methyl]-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NCC1CC(Cl)C1
InChIInChI=1S/C9H18ClNO3S/c1-2-14-3-4-15(12,13)11-7-8-5-9(10)6-8/h8-9,11H,2-7H2,1H3
InChIKeySIMXBESNBHZPHK-UHFFFAOYSA-N
MW255.77 g/mol
LogP0.96
Rot. Bonds7

About N-[(3-chlorocyclobutyl)methyl]-2-ethoxyethanesulfonamide

N-[(3-chlorocyclobutyl)methyl]-2-ethoxyethanesulfonamide (PubChem CID 66004398) has the molecular formula C9H18ClNO3S and a molecular weight of 255.77 g/mol. Its IUPAC name is N-[(3-chlorocyclobutyl)methyl]-2-ethoxyethanesulfonamide.

Molecular Properties

Compound NameN-[(3-chlorocyclobutyl)methyl]-2-ethoxyethanesulfonamide
PubChem CID66004398
Molecular FormulaC9H18ClNO3S
Molecular Weight255.77 g/mol
Exact Mass255.07
IUPAC NameN-[(3-chlorocyclobutyl)methyl]-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NCC1CC(Cl)C1
InChIInChI=1S/C9H18ClNO3S/c1-2-14-3-4-15(12,13)11-7-8-5-9(10)6-8/h8-9,11H,2-7H2,1H3
InChIKeySIMXBESNBHZPHK-UHFFFAOYSA-N
XLogP0.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclobutyl)methyl]-2-ethoxyethanesulfonamide?
The IUPAC name of N-[(3-chlorocyclobutyl)methyl]-2-ethoxyethanesulfonamide (CID 66004398) is N-[(3-chlorocyclobutyl)methyl]-2-ethoxyethanesulfonamide.
What is the SMILES notation for N-[(3-chlorocyclobutyl)methyl]-2-ethoxyethanesulfonamide?
The canonical SMILES for N-[(3-chlorocyclobutyl)methyl]-2-ethoxyethanesulfonamide is CCOCCS(=O)(=O)NCC1CC(Cl)C1.
What is the InChIKey of N-[(3-chlorocyclobutyl)methyl]-2-ethoxyethanesulfonamide?
The InChIKey is SIMXBESNBHZPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO3S/c1-2-14-3-4-15(12,13)11-7-8-5-9(10)6-8/h8-9,11H,2-7H2,1H3.
What are the key properties of N-[(3-chlorocyclobutyl)methyl]-2-ethoxyethanesulfonamide?
N-[(3-chlorocyclobutyl)methyl]-2-ethoxyethanesulfonamide has a molecular weight of 255.77 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclobutyl)methyl]-2-ethoxyethanesulfonamide is sourced from PubChem (CID 66004398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).