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

C7H14ClNO4S2 — CID 81429774

IUPACN-[(E)-4-chlorobut-2-enyl]-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)NC/C=C/CCl
InChIInChI=1S/C7H14ClNO4S2/c1-14(10,11)6-7-15(12,13)9-5-3-2-4-8/h2-3,9H,4-7H2,1H3/b3-2+
InChIKeyNRCKKUPBSPDSQP-NSCUHMNNSA-N
MW275.78 g/mol
LogP-0.25
Rot. Bonds7

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

N-[(E)-4-chlorobut-2-enyl]-2-methylsulfonylethanesulfonamide (PubChem CID 81429774) has the molecular formula C7H14ClNO4S2 and a molecular weight of 275.78 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-2-methylsulfonylethanesulfonamide
PubChem CID81429774
Molecular FormulaC7H14ClNO4S2
Molecular Weight275.78 g/mol
Exact Mass275.01
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)NC/C=C/CCl
InChIInChI=1S/C7H14ClNO4S2/c1-14(10,11)6-7-15(12,13)9-5-3-2-4-8/h2-3,9H,4-7H2,1H3/b3-2+
InChIKeyNRCKKUPBSPDSQP-NSCUHMNNSA-N
XLogP-0.25
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylsulfonylethanesulfonamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2-methylsulfonylethanesulfonamide (CID 81429774) is N-[(E)-4-chlorobut-2-enyl]-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-2-methylsulfonylethanesulfonamide is CS(=O)(=O)CCS(=O)(=O)NC/C=C/CCl.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-2-methylsulfonylethanesulfonamide?
The InChIKey is NRCKKUPBSPDSQP-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H14ClNO4S2/c1-14(10,11)6-7-15(12,13)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-methylsulfonylethanesulfonamide?
N-[(E)-4-chlorobut-2-enyl]-2-methylsulfonylethanesulfonamide has a molecular weight of 275.78 g/mol, XLogP of -0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 81429774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).