N-[(E)-4-chlorobut-2-enyl]propane-1-sulfonamide

C7H14ClNO2S — CID 81428969

IUPACN-[(E)-4-chlorobut-2-enyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC/C=C/CCl
InChIInChI=1S/C7H14ClNO2S/c1-2-7-12(10,11)9-6-4-3-5-8/h3-4,9H,2,5-7H2,1H3/b4-3+
InChIKeyXWAJSAHUVWJJJX-ONEGZZNKSA-N
MW211.71 g/mol
LogP1.11
Rot. Bonds6

About N-[(E)-4-chlorobut-2-enyl]propane-1-sulfonamide

N-[(E)-4-chlorobut-2-enyl]propane-1-sulfonamide (PubChem CID 81428969) has the molecular formula C7H14ClNO2S and a molecular weight of 211.71 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]propane-1-sulfonamide
PubChem CID81428969
Molecular FormulaC7H14ClNO2S
Molecular Weight211.71 g/mol
Exact Mass211.04
IUPAC NameN-[(E)-4-chlorobut-2-enyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC/C=C/CCl
InChIInChI=1S/C7H14ClNO2S/c1-2-7-12(10,11)9-6-4-3-5-8/h3-4,9H,2,5-7H2,1H3/b4-3+
InChIKeyXWAJSAHUVWJJJX-ONEGZZNKSA-N
XLogP1.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.71
LogP ≤ 51.11
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]propane-1-sulfonamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]propane-1-sulfonamide (CID 81428969) is N-[(E)-4-chlorobut-2-enyl]propane-1-sulfonamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]propane-1-sulfonamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]propane-1-sulfonamide is CCCS(=O)(=O)NC/C=C/CCl.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]propane-1-sulfonamide?
The InChIKey is XWAJSAHUVWJJJX-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H14ClNO2S/c1-2-7-12(10,11)9-6-4-3-5-8/h3-4,9H,2,5-7H2,1H3/b4-3+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]propane-1-sulfonamide?
N-[(E)-4-chlorobut-2-enyl]propane-1-sulfonamide has a molecular weight of 211.71 g/mol, XLogP of 1.11, 6 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]propane-1-sulfonamide is sourced from PubChem (CID 81428969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).