N-[1-(bromomethyl)-3-methylcyclohexyl]-3,4-difluorobenzenesulfonamide

C14H18BrF2NO2S — CID 114293927

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-3,4-difluorobenzenesulfonamide
SMILESCC1CCCC(CBr)(NS(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H18BrF2NO2S/c1-10-3-2-6-14(8-10,9-15)18-21(19,20)11-4-5-12(16)13(17)7-11/h4-5,7,10,18H,2-3,6,8-9H2,1H3
InChIKeyBIPXCQWAGAJVNE-UHFFFAOYSA-N
MW382.27 g/mol
LogP3.59
Rot. Bonds4

About N-[1-(bromomethyl)-3-methylcyclohexyl]-3,4-difluorobenzenesulfonamide

N-[1-(bromomethyl)-3-methylcyclohexyl]-3,4-difluorobenzenesulfonamide (PubChem CID 114293927) has the molecular formula C14H18BrF2NO2S and a molecular weight of 382.27 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-3,4-difluorobenzenesulfonamide
PubChem CID114293927
Molecular FormulaC14H18BrF2NO2S
Molecular Weight382.27 g/mol
Exact Mass381.02
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-3,4-difluorobenzenesulfonamide
SMILESCC1CCCC(CBr)(NS(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H18BrF2NO2S/c1-10-3-2-6-14(8-10,9-15)18-21(19,20)11-4-5-12(16)13(17)7-11/h4-5,7,10,18H,2-3,6,8-9H2,1H3
InChIKeyBIPXCQWAGAJVNE-UHFFFAOYSA-N
XLogP3.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 53.59
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]-3,4-difluorobenzenesulfonamide 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

4-amino-3-fluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 82845931
N-[1-(bromomethyl)-3-methylcyclohexyl]-4-fluoro-2-methylbenzenesulfonamide
CID 114293939
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide
CID 105400688
N-[1-(bromomethyl)-3-methylcyclohexyl]cyclopropanesulfonamide
CID 114293912
4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62527403
3-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62527752
N-[1-(chloromethyl)-3-methylcyclohexyl]-2,5-difluorobenzenesulfonamide
CID 65032875
3-amino-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62525698
N-[1-(bromomethyl)-3-methylcyclohexyl]-1H-imidazole-5-sulfonamide
CID 114293943
4-cyano-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62527220
3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzenesulfonamide
CID 62525308
N-[1-(aminomethyl)-3-methylcyclohexyl]-4-methoxybenzenesulfonamide
CID 63766993

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-3,4-difluorobenzenesulfonamide (CID 114293927) is N-[1-(bromomethyl)-3-methylcyclohexyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-3,4-difluorobenzenesulfonamide is CC1CCCC(CBr)(NS(=O)(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is BIPXCQWAGAJVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO2S/c1-10-3-2-6-14(8-10,9-15)18-21(19,20)11-4-5-12(16)13(17)7-11/h4-5,7,10,18H,2-3,6,8-9H2,1H3.
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-3,4-difluorobenzenesulfonamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 382.27 g/mol, XLogP of 3.59, 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]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 114293927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).