N-[1-(bromomethyl)-4-methylcyclohexyl]-4-methoxybenzenesulfonamide

C15H22BrNO3S — CID 114293987

IUPACN-[1-(bromomethyl)-4-methylcyclohexyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2(CBr)CCC(C)CC2)cc1
InChIInChI=1S/C15H22BrNO3S/c1-12-7-9-15(11-16,10-8-12)17-21(18,19)14-5-3-13(20-2)4-6-14/h3-6,12,17H,7-11H2,1-2H3
InChIKeyWHGDPPMOSHBAEC-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.32
Rot. Bonds5

About N-[1-(bromomethyl)-4-methylcyclohexyl]-4-methoxybenzenesulfonamide

N-[1-(bromomethyl)-4-methylcyclohexyl]-4-methoxybenzenesulfonamide (PubChem CID 114293987) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is N-[1-(bromomethyl)-4-methylcyclohexyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-4-methylcyclohexyl]-4-methoxybenzenesulfonamide
PubChem CID114293987
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC NameN-[1-(bromomethyl)-4-methylcyclohexyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2(CBr)CCC(C)CC2)cc1
InChIInChI=1S/C15H22BrNO3S/c1-12-7-9-15(11-16,10-8-12)17-21(18,19)14-5-3-13(20-2)4-6-14/h3-6,12,17H,7-11H2,1-2H3
InChIKeyWHGDPPMOSHBAEC-UHFFFAOYSA-N
XLogP3.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(aminomethyl)-3-methylcyclohexyl]-4-methoxybenzenesulfonamide
CID 63766993
N-[1-(aminomethyl)-4-methylcyclohexyl]-4-fluorobenzenesulfonamide
CID 43119831
N-[1-(bromomethyl)-4-methylcyclohexyl]-2,5-dichlorobenzenesulfonamide
CID 114294026
4-methoxy-N-[(1S,2S)-2-[(4-methoxyphenyl)sulfonylamino]cyclohexyl]benzenesulfonamide
CID 101075407
N-[(1S,3S)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide
CID 99628826
N-[(1R,3R)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide
CID 99628823
N-(1-cyano-3-methylcyclohexyl)-4-methoxybenzenesulfonamide
CID 86799167
N-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide
CID 103969990
3,4-dichloro-N-[1-(chloromethyl)-4-methylcyclohexyl]benzenesulfonamide
CID 65032421
N-[1-(bromomethyl)-3-methylcyclohexyl]-3,4-difluorobenzenesulfonamide
CID 114293927
1-(chloromethyl)-N-[(4-methoxyphenyl)methyl]-4-methylcyclohexan-1-amine
CID 65029969
3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzenesulfonamide
CID 62525308

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-4-methoxybenzenesulfonamide (CID 114293987) is N-[1-(bromomethyl)-4-methylcyclohexyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)-4-methylcyclohexyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[1-(bromomethyl)-4-methylcyclohexyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC2(CBr)CCC(C)CC2)cc1.
What is the InChIKey of N-[1-(bromomethyl)-4-methylcyclohexyl]-4-methoxybenzenesulfonamide?
The InChIKey is WHGDPPMOSHBAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-12-7-9-15(11-16,10-8-12)17-21(18,19)14-5-3-13(20-2)4-6-14/h3-6,12,17H,7-11H2,1-2H3.
What are the key properties of N-[1-(bromomethyl)-4-methylcyclohexyl]-4-methoxybenzenesulfonamide?
N-[1-(bromomethyl)-4-methylcyclohexyl]-4-methoxybenzenesulfonamide has a molecular weight of 376.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-4-methylcyclohexyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 114293987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).