N-[3-(bromomethyl)pentan-3-yl]methanesulfonamide

C7H16BrNO2S — CID 114294052

IUPACN-[3-(bromomethyl)pentan-3-yl]methanesulfonamide
SMILESCCC(CC)(CBr)NS(C)(=O)=O
InChIInChI=1S/C7H16BrNO2S/c1-4-7(5-2,6-8)9-12(3,10)11/h9H,4-6H2,1-3H3
InChIKeyZBMJUNQTPYEICO-UHFFFAOYSA-N
MW258.18 g/mol
LogP1.49
Rot. Bonds5

About N-[3-(bromomethyl)pentan-3-yl]methanesulfonamide

N-[3-(bromomethyl)pentan-3-yl]methanesulfonamide (PubChem CID 114294052) has the molecular formula C7H16BrNO2S and a molecular weight of 258.18 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]methanesulfonamide
PubChem CID114294052
Molecular FormulaC7H16BrNO2S
Molecular Weight258.18 g/mol
Exact Mass257.01
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]methanesulfonamide
SMILESCCC(CC)(CBr)NS(C)(=O)=O
InChIInChI=1S/C7H16BrNO2S/c1-4-7(5-2,6-8)9-12(3,10)11/h9H,4-6H2,1-3H3
InChIKeyZBMJUNQTPYEICO-UHFFFAOYSA-N
XLogP1.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)pentan-3-yl]methanesulfonamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]methanesulfonamide (CID 114294052) is N-[3-(bromomethyl)pentan-3-yl]methanesulfonamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]methanesulfonamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]methanesulfonamide is CCC(CC)(CBr)NS(C)(=O)=O.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]methanesulfonamide?
The InChIKey is ZBMJUNQTPYEICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BrNO2S/c1-4-7(5-2,6-8)9-12(3,10)11/h9H,4-6H2,1-3H3.
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]methanesulfonamide?
N-[3-(bromomethyl)pentan-3-yl]methanesulfonamide has a molecular weight of 258.18 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)pentan-3-yl]methanesulfonamide is sourced from PubChem (CID 114294052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).