N-[[1-(bromomethyl)cyclopropyl]methyl]ethanesulfonamide

C7H14BrNO2S — CID 115456526

IUPACN-[[1-(bromomethyl)cyclopropyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC1(CBr)CC1
InChIInChI=1S/C7H14BrNO2S/c1-2-12(10,11)9-6-7(5-8)3-4-7/h9H,2-6H2,1H3
InChIKeySTIRAVGCCLIPER-UHFFFAOYSA-N
MW256.16 g/mol
LogP1.10
Rot. Bonds5

About N-[[1-(bromomethyl)cyclopropyl]methyl]ethanesulfonamide

N-[[1-(bromomethyl)cyclopropyl]methyl]ethanesulfonamide (PubChem CID 115456526) has the molecular formula C7H14BrNO2S and a molecular weight of 256.16 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclopropyl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclopropyl]methyl]ethanesulfonamide
PubChem CID115456526
Molecular FormulaC7H14BrNO2S
Molecular Weight256.16 g/mol
Exact Mass254.99
IUPAC NameN-[[1-(bromomethyl)cyclopropyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC1(CBr)CC1
InChIInChI=1S/C7H14BrNO2S/c1-2-12(10,11)9-6-7(5-8)3-4-7/h9H,2-6H2,1H3
InChIKeySTIRAVGCCLIPER-UHFFFAOYSA-N
XLogP1.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.16
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[1-(bromomethyl)cyclopropyl]methyl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]ethanesulfonamide?
The IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]ethanesulfonamide (CID 115456526) is N-[[1-(bromomethyl)cyclopropyl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclopropyl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclopropyl]methyl]ethanesulfonamide is CCS(=O)(=O)NCC1(CBr)CC1.
What is the InChIKey of N-[[1-(bromomethyl)cyclopropyl]methyl]ethanesulfonamide?
The InChIKey is STIRAVGCCLIPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO2S/c1-2-12(10,11)9-6-7(5-8)3-4-7/h9H,2-6H2,1H3.
What are the key properties of N-[[1-(bromomethyl)cyclopropyl]methyl]ethanesulfonamide?
N-[[1-(bromomethyl)cyclopropyl]methyl]ethanesulfonamide has a molecular weight of 256.16 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclopropyl]methyl]ethanesulfonamide is sourced from PubChem (CID 115456526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).