N-(2-bromoethyl)-3-methylbutane-1-sulfonamide

C7H16BrNO2S — CID 63857860

IUPACN-(2-bromoethyl)-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)NCCBr
InChIInChI=1S/C7H16BrNO2S/c1-7(2)3-6-12(10,11)9-5-4-8/h7,9H,3-6H2,1-2H3
InChIKeyYJHLHRKBBXNZTP-UHFFFAOYSA-N
MW258.18 g/mol
LogP1.35
Rot. Bonds6

About N-(2-bromoethyl)-3-methylbutane-1-sulfonamide

N-(2-bromoethyl)-3-methylbutane-1-sulfonamide (PubChem CID 63857860) has the molecular formula C7H16BrNO2S and a molecular weight of 258.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-methylbutane-1-sulfonamide
PubChem CID63857860
Molecular FormulaC7H16BrNO2S
Molecular Weight258.18 g/mol
Exact Mass257.01
IUPAC NameN-(2-bromoethyl)-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)NCCBr
InChIInChI=1S/C7H16BrNO2S/c1-7(2)3-6-12(10,11)9-5-4-8/h7,9H,3-6H2,1-2H3
InChIKeyYJHLHRKBBXNZTP-UHFFFAOYSA-N
XLogP1.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-bromoethyl)-3-methylbutane-1-sulfonamide 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-(2-bromoethyl)-3-methylbutane-1-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-3-methylbutane-1-sulfonamide (CID 63857860) is N-(2-bromoethyl)-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-3-methylbutane-1-sulfonamide is CC(C)CCS(=O)(=O)NCCBr.
What is the InChIKey of N-(2-bromoethyl)-3-methylbutane-1-sulfonamide?
The InChIKey is YJHLHRKBBXNZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BrNO2S/c1-7(2)3-6-12(10,11)9-5-4-8/h7,9H,3-6H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-3-methylbutane-1-sulfonamide?
N-(2-bromoethyl)-3-methylbutane-1-sulfonamide has a molecular weight of 258.18 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 63857860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).