N-(2-bromoethyl)-N-butylcyclohexanesulfonamide

C12H24BrNO2S — CID 80668600

IUPACN-(2-bromoethyl)-N-butylcyclohexanesulfonamide
SMILESCCCCN(CCBr)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C12H24BrNO2S/c1-2-3-10-14(11-9-13)17(15,16)12-7-5-4-6-8-12/h12H,2-11H2,1H3
InChIKeyPNJSTZNDPWKOSJ-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.15
Rot. Bonds7

About N-(2-bromoethyl)-N-butylcyclohexanesulfonamide

N-(2-bromoethyl)-N-butylcyclohexanesulfonamide (PubChem CID 80668600) has the molecular formula C12H24BrNO2S and a molecular weight of 326.30 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butylcyclohexanesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butylcyclohexanesulfonamide
PubChem CID80668600
Molecular FormulaC12H24BrNO2S
Molecular Weight326.30 g/mol
Exact Mass325.07
IUPAC NameN-(2-bromoethyl)-N-butylcyclohexanesulfonamide
SMILESCCCCN(CCBr)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C12H24BrNO2S/c1-2-3-10-14(11-9-13)17(15,16)12-7-5-4-6-8-12/h12H,2-11H2,1H3
InChIKeyPNJSTZNDPWKOSJ-UHFFFAOYSA-N
XLogP3.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-bromoethyl)-N-butylcyclohexanesulfonamide 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)-N-butylcyclohexanesulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-butylcyclohexanesulfonamide (CID 80668600) is N-(2-bromoethyl)-N-butylcyclohexanesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butylcyclohexanesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-butylcyclohexanesulfonamide is CCCCN(CCBr)S(=O)(=O)C1CCCCC1.
What is the InChIKey of N-(2-bromoethyl)-N-butylcyclohexanesulfonamide?
The InChIKey is PNJSTZNDPWKOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNO2S/c1-2-3-10-14(11-9-13)17(15,16)12-7-5-4-6-8-12/h12H,2-11H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-butylcyclohexanesulfonamide?
N-(2-bromoethyl)-N-butylcyclohexanesulfonamide has a molecular weight of 326.30 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butylcyclohexanesulfonamide is sourced from PubChem (CID 80668600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).