1-bromo-N-but-3-enyl-N-prop-2-enylmethanesulfonamide

C8H14BrNO2S — CID 11737238

IUPAC1-bromo-N-but-3-enyl-N-prop-2-enylmethanesulfonamide
SMILESC=CCCN(CC=C)S(=O)(=O)CBr
InChIInChI=1S/C8H14BrNO2S/c1-3-5-7-10(6-4-2)13(11,12)8-9/h3-4H,1-2,5-8H2
InChIKeyWTWMXAQOGJLMJG-UHFFFAOYSA-N
MW268.18 g/mol
LogP1.73
Rot. Bonds7

About 1-bromo-N-but-3-enyl-N-prop-2-enylmethanesulfonamide

1-bromo-N-but-3-enyl-N-prop-2-enylmethanesulfonamide (PubChem CID 11737238) has the molecular formula C8H14BrNO2S and a molecular weight of 268.18 g/mol. Its IUPAC name is 1-bromo-N-but-3-enyl-N-prop-2-enylmethanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-but-3-enyl-N-prop-2-enylmethanesulfonamide
PubChem CID11737238
Molecular FormulaC8H14BrNO2S
Molecular Weight268.18 g/mol
Exact Mass266.99
IUPAC Name1-bromo-N-but-3-enyl-N-prop-2-enylmethanesulfonamide
SMILESC=CCCN(CC=C)S(=O)(=O)CBr
InChIInChI=1S/C8H14BrNO2S/c1-3-5-7-10(6-4-2)13(11,12)8-9/h3-4H,1-2,5-8H2
InChIKeyWTWMXAQOGJLMJG-UHFFFAOYSA-N
XLogP1.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 51.73
H-Bond Donors ≤ 50
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 1-bromo-N-but-3-enyl-N-prop-2-enylmethanesulfonamide?
The IUPAC name of 1-bromo-N-but-3-enyl-N-prop-2-enylmethanesulfonamide (CID 11737238) is 1-bromo-N-but-3-enyl-N-prop-2-enylmethanesulfonamide.
What is the SMILES notation for 1-bromo-N-but-3-enyl-N-prop-2-enylmethanesulfonamide?
The canonical SMILES for 1-bromo-N-but-3-enyl-N-prop-2-enylmethanesulfonamide is C=CCCN(CC=C)S(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-but-3-enyl-N-prop-2-enylmethanesulfonamide?
The InChIKey is WTWMXAQOGJLMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO2S/c1-3-5-7-10(6-4-2)13(11,12)8-9/h3-4H,1-2,5-8H2.
What are the key properties of 1-bromo-N-but-3-enyl-N-prop-2-enylmethanesulfonamide?
1-bromo-N-but-3-enyl-N-prop-2-enylmethanesulfonamide has a molecular weight of 268.18 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-but-3-enyl-N-prop-2-enylmethanesulfonamide is sourced from PubChem (CID 11737238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).