1-bromo-N-(cyclohex-3-en-1-ylmethyl)methanesulfonamide

C8H14BrNO2S — CID 83085755

IUPAC1-bromo-N-(cyclohex-3-en-1-ylmethyl)methanesulfonamide
SMILESO=S(=O)(CBr)NCC1CC=CCC1
InChIInChI=1S/C8H14BrNO2S/c9-7-13(11,12)10-6-8-4-2-1-3-5-8/h1-2,8,10H,3-7H2
InChIKeyXTBWDWNERGXFIK-UHFFFAOYSA-N
MW268.18 g/mol
LogP1.61
Rot. Bonds4

About 1-bromo-N-(cyclohex-3-en-1-ylmethyl)methanesulfonamide

1-bromo-N-(cyclohex-3-en-1-ylmethyl)methanesulfonamide (PubChem CID 83085755) has the molecular formula C8H14BrNO2S and a molecular weight of 268.18 g/mol. Its IUPAC name is 1-bromo-N-(cyclohex-3-en-1-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(cyclohex-3-en-1-ylmethyl)methanesulfonamide
PubChem CID83085755
Molecular FormulaC8H14BrNO2S
Molecular Weight268.18 g/mol
Exact Mass266.99
IUPAC Name1-bromo-N-(cyclohex-3-en-1-ylmethyl)methanesulfonamide
SMILESO=S(=O)(CBr)NCC1CC=CCC1
InChIInChI=1S/C8H14BrNO2S/c9-7-13(11,12)10-6-8-4-2-1-3-5-8/h1-2,8,10H,3-7H2
InChIKeyXTBWDWNERGXFIK-UHFFFAOYSA-N
XLogP1.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 51.61
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 1-bromo-N-(cyclohex-3-en-1-ylmethyl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(cyclohex-3-en-1-ylmethyl)methanesulfonamide (CID 83085755) is 1-bromo-N-(cyclohex-3-en-1-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(cyclohex-3-en-1-ylmethyl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(cyclohex-3-en-1-ylmethyl)methanesulfonamide is O=S(=O)(CBr)NCC1CC=CCC1.
What is the InChIKey of 1-bromo-N-(cyclohex-3-en-1-ylmethyl)methanesulfonamide?
The InChIKey is XTBWDWNERGXFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO2S/c9-7-13(11,12)10-6-8-4-2-1-3-5-8/h1-2,8,10H,3-7H2.
What are the key properties of 1-bromo-N-(cyclohex-3-en-1-ylmethyl)methanesulfonamide?
1-bromo-N-(cyclohex-3-en-1-ylmethyl)methanesulfonamide has a molecular weight of 268.18 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(cyclohex-3-en-1-ylmethyl)methanesulfonamide is sourced from PubChem (CID 83085755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).