N-[1-(bromomethyl)-3-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide

C14H18BrClFNO2S — CID 105400688

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide
SMILESCC1CCCC(CBr)(NS(=O)(=O)c2cc(F)ccc2Cl)C1
InChIInChI=1S/C14H18BrClFNO2S/c1-10-3-2-6-14(8-10,9-15)18-21(19,20)13-7-11(17)4-5-12(13)16/h4-5,7,10,18H,2-3,6,8-9H2,1H3
InChIKeyONQBGUNURUDZCO-UHFFFAOYSA-N
MW398.73 g/mol
LogP4.10
Rot. Bonds4

About N-[1-(bromomethyl)-3-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide

N-[1-(bromomethyl)-3-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide (PubChem CID 105400688) has the molecular formula C14H18BrClFNO2S and a molecular weight of 398.73 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide
PubChem CID105400688
Molecular FormulaC14H18BrClFNO2S
Molecular Weight398.73 g/mol
Exact Mass396.99
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide
SMILESCC1CCCC(CBr)(NS(=O)(=O)c2cc(F)ccc2Cl)C1
InChIInChI=1S/C14H18BrClFNO2S/c1-10-3-2-6-14(8-10,9-15)18-21(19,20)13-7-11(17)4-5-12(13)16/h4-5,7,10,18H,2-3,6,8-9H2,1H3
InChIKeyONQBGUNURUDZCO-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)-3-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

Related Compounds

N-[1-(bromomethyl)-3-methylcyclohexyl]-4-fluoro-2-methylbenzenesulfonamide
CID 114293939
N-[1-(bromomethyl)cyclopropyl]-2-chloro-5-fluorobenzenesulfonamide
CID 105400746
2-chloro-4-fluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62525664
N-[1-(chloromethyl)-3-methylcyclohexyl]-2,5-difluorobenzenesulfonamide
CID 65032875
N-[4-(bromomethyl)oxan-4-yl]-2-chloro-5-fluorobenzenesulfonamide
CID 106301301
N-[1-(bromomethyl)-3-methylcyclohexyl]-3,4-difluorobenzenesulfonamide
CID 114293927
N-[1-(bromomethyl)-4-methylcyclohexyl]-2,5-dichlorobenzenesulfonamide
CID 114294026
N-[1-(bromomethyl)cyclohexyl]-5-fluoro-2-methylbenzenesulfonamide
CID 114293734
N-[1-(bromomethyl)cyclohexyl]-4-fluoro-2-methylbenzenesulfonamide
CID 114293763
N-[1-(bromomethyl)-3-methylcyclohexyl]cyclopropanesulfonamide
CID 114293912
3-amino-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62525698
N-[1-(bromomethyl)-3-methylcyclohexyl]-1H-imidazole-5-sulfonamide
CID 114293943

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide (CID 105400688) is N-[1-(bromomethyl)-3-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide is CC1CCCC(CBr)(NS(=O)(=O)c2cc(F)ccc2Cl)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide?
The InChIKey is ONQBGUNURUDZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClFNO2S/c1-10-3-2-6-14(8-10,9-15)18-21(19,20)13-7-11(17)4-5-12(13)16/h4-5,7,10,18H,2-3,6,8-9H2,1H3.
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide?
N-[1-(bromomethyl)-3-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)-3-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide is sourced from PubChem (CID 105400688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).