N-(4-bromobutyl)methanesulfonamide

C5H12BrNO2S — CID 20740396

IUPACN-(4-bromobutyl)methanesulfonamide
SMILESCS(=O)(=O)NCCCCBr
InChIInChI=1S/C5H12BrNO2S/c1-10(8,9)7-5-3-2-4-6/h7H,2-5H2,1H3
InChIKeyNMWINOKFWRQNJF-UHFFFAOYSA-N
MW230.13 g/mol
LogP0.71
Rot. Bonds5

About N-(4-bromobutyl)methanesulfonamide

N-(4-bromobutyl)methanesulfonamide (PubChem CID 20740396) has the molecular formula C5H12BrNO2S and a molecular weight of 230.13 g/mol. Its IUPAC name is N-(4-bromobutyl)methanesulfonamide.

Molecular Properties

Compound NameN-(4-bromobutyl)methanesulfonamide
PubChem CID20740396
Molecular FormulaC5H12BrNO2S
Molecular Weight230.13 g/mol
Exact Mass228.98
IUPAC NameN-(4-bromobutyl)methanesulfonamide
SMILESCS(=O)(=O)NCCCCBr
InChIInChI=1S/C5H12BrNO2S/c1-10(8,9)7-5-3-2-4-6/h7H,2-5H2,1H3
InChIKeyNMWINOKFWRQNJF-UHFFFAOYSA-N
XLogP0.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.13
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)methanesulfonamide?
The IUPAC name of N-(4-bromobutyl)methanesulfonamide (CID 20740396) is N-(4-bromobutyl)methanesulfonamide.
What is the SMILES notation for N-(4-bromobutyl)methanesulfonamide?
The canonical SMILES for N-(4-bromobutyl)methanesulfonamide is CS(=O)(=O)NCCCCBr.
What is the InChIKey of N-(4-bromobutyl)methanesulfonamide?
The InChIKey is NMWINOKFWRQNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BrNO2S/c1-10(8,9)7-5-3-2-4-6/h7H,2-5H2,1H3.
What are the key properties of N-(4-bromobutyl)methanesulfonamide?
N-(4-bromobutyl)methanesulfonamide has a molecular weight of 230.13 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)methanesulfonamide is sourced from PubChem (CID 20740396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).