N-[(3-bromocyclopentyl)methyl]-2-methylsulfonylethanesulfonamide

C9H18BrNO4S2 — CID 106135007

IUPACN-[(3-bromocyclopentyl)methyl]-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)NCC1CCC(Br)C1
InChIInChI=1S/C9H18BrNO4S2/c1-16(12,13)4-5-17(14,15)11-7-8-2-3-9(10)6-8/h8-9,11H,2-7H2,1H3
InChIKeyNLCYZVAAOWFYBN-UHFFFAOYSA-N
MW348.28 g/mol
LogP0.51
Rot. Bonds6

About N-[(3-bromocyclopentyl)methyl]-2-methylsulfonylethanesulfonamide

N-[(3-bromocyclopentyl)methyl]-2-methylsulfonylethanesulfonamide (PubChem CID 106135007) has the molecular formula C9H18BrNO4S2 and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[(3-bromocyclopentyl)methyl]-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-[(3-bromocyclopentyl)methyl]-2-methylsulfonylethanesulfonamide
PubChem CID106135007
Molecular FormulaC9H18BrNO4S2
Molecular Weight348.28 g/mol
Exact Mass346.99
IUPAC NameN-[(3-bromocyclopentyl)methyl]-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)NCC1CCC(Br)C1
InChIInChI=1S/C9H18BrNO4S2/c1-16(12,13)4-5-17(14,15)11-7-8-2-3-9(10)6-8/h8-9,11H,2-7H2,1H3
InChIKeyNLCYZVAAOWFYBN-UHFFFAOYSA-N
XLogP0.51
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromocyclopentyl)methyl]-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-[(3-bromocyclopentyl)methyl]-2-methylsulfonylethanesulfonamide (CID 106135007) is N-[(3-bromocyclopentyl)methyl]-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-[(3-bromocyclopentyl)methyl]-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-[(3-bromocyclopentyl)methyl]-2-methylsulfonylethanesulfonamide is CS(=O)(=O)CCS(=O)(=O)NCC1CCC(Br)C1.
What is the InChIKey of N-[(3-bromocyclopentyl)methyl]-2-methylsulfonylethanesulfonamide?
The InChIKey is NLCYZVAAOWFYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO4S2/c1-16(12,13)4-5-17(14,15)11-7-8-2-3-9(10)6-8/h8-9,11H,2-7H2,1H3.
What are the key properties of N-[(3-bromocyclopentyl)methyl]-2-methylsulfonylethanesulfonamide?
N-[(3-bromocyclopentyl)methyl]-2-methylsulfonylethanesulfonamide has a molecular weight of 348.28 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclopentyl)methyl]-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 106135007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).