N-bromo-N-butylmethanesulfonamide

C5H12BrNO2S — CID 118574488

IUPACN-bromo-N-butylmethanesulfonamide
SMILESCCCCN(Br)S(C)(=O)=O
InChIInChI=1S/C5H12BrNO2S/c1-3-4-5-7(6)10(2,8)9/h3-5H2,1-2H3
InChIKeyDPUZLVDDFNAGCM-UHFFFAOYSA-N
MW230.13 g/mol
LogP1.36
Rot. Bonds4

About N-bromo-N-butylmethanesulfonamide

N-bromo-N-butylmethanesulfonamide (PubChem CID 118574488) has the molecular formula C5H12BrNO2S and a molecular weight of 230.13 g/mol. Its IUPAC name is N-bromo-N-butylmethanesulfonamide.

Molecular Properties

Compound NameN-bromo-N-butylmethanesulfonamide
PubChem CID118574488
Molecular FormulaC5H12BrNO2S
Molecular Weight230.13 g/mol
Exact Mass228.98
IUPAC NameN-bromo-N-butylmethanesulfonamide
SMILESCCCCN(Br)S(C)(=O)=O
InChIInChI=1S/C5H12BrNO2S/c1-3-4-5-7(6)10(2,8)9/h3-5H2,1-2H3
InChIKeyDPUZLVDDFNAGCM-UHFFFAOYSA-N
XLogP1.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.13
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-bromo-N-butylmethanesulfonamide?
The IUPAC name of N-bromo-N-butylmethanesulfonamide (CID 118574488) is N-bromo-N-butylmethanesulfonamide.
What is the SMILES notation for N-bromo-N-butylmethanesulfonamide?
The canonical SMILES for N-bromo-N-butylmethanesulfonamide is CCCCN(Br)S(C)(=O)=O.
What is the InChIKey of N-bromo-N-butylmethanesulfonamide?
The InChIKey is DPUZLVDDFNAGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BrNO2S/c1-3-4-5-7(6)10(2,8)9/h3-5H2,1-2H3.
What are the key properties of N-bromo-N-butylmethanesulfonamide?
N-bromo-N-butylmethanesulfonamide has a molecular weight of 230.13 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-N-butylmethanesulfonamide is sourced from PubChem (CID 118574488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).