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

C5H10ClNO2S — CID 79006106

IUPACN-[(E)-4-chlorobut-2-enyl]methanesulfonamide
SMILESCS(=O)(=O)NC/C=C/CCl
InChIInChI=1S/C5H10ClNO2S/c1-10(8,9)7-5-3-2-4-6/h2-3,7H,4-5H2,1H3/b3-2+
InChIKeyLXQZLXXOWCLACA-NSCUHMNNSA-N
MW183.66 g/mol
LogP0.33
Rot. Bonds4

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

N-[(E)-4-chlorobut-2-enyl]methanesulfonamide (PubChem CID 79006106) has the molecular formula C5H10ClNO2S and a molecular weight of 183.66 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]methanesulfonamide
PubChem CID79006106
Molecular FormulaC5H10ClNO2S
Molecular Weight183.66 g/mol
Exact Mass183.01
IUPAC NameN-[(E)-4-chlorobut-2-enyl]methanesulfonamide
SMILESCS(=O)(=O)NC/C=C/CCl
InChIInChI=1S/C5H10ClNO2S/c1-10(8,9)7-5-3-2-4-6/h2-3,7H,4-5H2,1H3/b3-2+
InChIKeyLXQZLXXOWCLACA-NSCUHMNNSA-N
XLogP0.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.66
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]methanesulfonamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]methanesulfonamide (CID 79006106) is N-[(E)-4-chlorobut-2-enyl]methanesulfonamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]methanesulfonamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]methanesulfonamide is CS(=O)(=O)NC/C=C/CCl.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]methanesulfonamide?
The InChIKey is LXQZLXXOWCLACA-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H10ClNO2S/c1-10(8,9)7-5-3-2-4-6/h2-3,7H,4-5H2,1H3/b3-2+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]methanesulfonamide?
N-[(E)-4-chlorobut-2-enyl]methanesulfonamide has a molecular weight of 183.66 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]methanesulfonamide is sourced from PubChem (CID 79006106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).