N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide

C14H18BrClFNO2S — CID 105400689

IUPACN-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide
SMILESCC1CCC(CBr)(NS(=O)(=O)c2cc(F)ccc2Cl)CC1
InChIInChI=1S/C14H18BrClFNO2S/c1-10-4-6-14(9-15,7-5-10)18-21(19,20)13-8-11(17)2-3-12(13)16/h2-3,8,10,18H,4-7,9H2,1H3
InChIKeyIIFVHOPPUQSMJE-UHFFFAOYSA-N
MW398.73 g/mol
LogP4.10
Rot. Bonds4

About N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide

N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide (PubChem CID 105400689) has the molecular formula C14H18BrClFNO2S and a molecular weight of 398.73 g/mol. Its IUPAC name is N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide
PubChem CID105400689
Molecular FormulaC14H18BrClFNO2S
Molecular Weight398.73 g/mol
Exact Mass396.99
IUPAC NameN-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide
SMILESCC1CCC(CBr)(NS(=O)(=O)c2cc(F)ccc2Cl)CC1
InChIInChI=1S/C14H18BrClFNO2S/c1-10-4-6-14(9-15,7-5-10)18-21(19,20)13-8-11(17)2-3-12(13)16/h2-3,8,10,18H,4-7,9H2,1H3
InChIKeyIIFVHOPPUQSMJE-UHFFFAOYSA-N
XLogP4.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.73
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide 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)-4-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide?
The IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide (CID 105400689) is N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide is CC1CCC(CBr)(NS(=O)(=O)c2cc(F)ccc2Cl)CC1.
What is the InChIKey of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide?
The InChIKey is IIFVHOPPUQSMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClFNO2S/c1-10-4-6-14(9-15,7-5-10)18-21(19,20)13-8-11(17)2-3-12(13)16/h2-3,8,10,18H,4-7,9H2,1H3.
What are the key properties of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide?
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide has a molecular weight of 398.73 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide is sourced from PubChem (CID 105400689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).