N-[(E)-4-chlorobut-2-enyl]-2-methoxyethanesulfonamide

C7H14ClNO3S — CID 81429777

IUPACN-[(E)-4-chlorobut-2-enyl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)NC/C=C/CCl
InChIInChI=1S/C7H14ClNO3S/c1-12-6-7-13(10,11)9-5-3-2-4-8/h2-3,9H,4-7H2,1H3/b3-2+
InChIKeyIJZUUNPIQCAWOI-NSCUHMNNSA-N
MW227.71 g/mol
LogP0.35
Rot. Bonds7

About N-[(E)-4-chlorobut-2-enyl]-2-methoxyethanesulfonamide

N-[(E)-4-chlorobut-2-enyl]-2-methoxyethanesulfonamide (PubChem CID 81429777) has the molecular formula C7H14ClNO3S and a molecular weight of 227.71 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-2-methoxyethanesulfonamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-2-methoxyethanesulfonamide
PubChem CID81429777
Molecular FormulaC7H14ClNO3S
Molecular Weight227.71 g/mol
Exact Mass227.04
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)NC/C=C/CCl
InChIInChI=1S/C7H14ClNO3S/c1-12-6-7-13(10,11)9-5-3-2-4-8/h2-3,9H,4-7H2,1H3/b3-2+
InChIKeyIJZUUNPIQCAWOI-NSCUHMNNSA-N
XLogP0.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2-methoxyethanesulfonamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2-methoxyethanesulfonamide (CID 81429777) is N-[(E)-4-chlorobut-2-enyl]-2-methoxyethanesulfonamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-2-methoxyethanesulfonamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-2-methoxyethanesulfonamide is COCCS(=O)(=O)NC/C=C/CCl.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-2-methoxyethanesulfonamide?
The InChIKey is IJZUUNPIQCAWOI-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H14ClNO3S/c1-12-6-7-13(10,11)9-5-3-2-4-8/h2-3,9H,4-7H2,1H3/b3-2+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-2-methoxyethanesulfonamide?
N-[(E)-4-chlorobut-2-enyl]-2-methoxyethanesulfonamide has a molecular weight of 227.71 g/mol, XLogP of 0.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-2-methoxyethanesulfonamide is sourced from PubChem (CID 81429777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).