N-[1-(bromomethyl)-3-methylcyclohexyl]-4-fluoro-2-methylbenzenesulfonamide

C15H21BrFNO2S — CID 114293939

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NC1(CBr)CCCC(C)C1
InChIInChI=1S/C15H21BrFNO2S/c1-11-4-3-7-15(9-11,10-16)18-21(19,20)14-6-5-13(17)8-12(14)2/h5-6,8,11,18H,3-4,7,9-10H2,1-2H3
InChIKeyDOXSRNMFZKDLKV-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.76
Rot. Bonds4

About N-[1-(bromomethyl)-3-methylcyclohexyl]-4-fluoro-2-methylbenzenesulfonamide

N-[1-(bromomethyl)-3-methylcyclohexyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 114293939) has the molecular formula C15H21BrFNO2S and a molecular weight of 378.31 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID114293939
Molecular FormulaC15H21BrFNO2S
Molecular Weight378.31 g/mol
Exact Mass377.05
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NC1(CBr)CCCC(C)C1
InChIInChI=1S/C15H21BrFNO2S/c1-11-4-3-7-15(9-11,10-16)18-21(19,20)14-6-5-13(17)8-12(14)2/h5-6,8,11,18H,3-4,7,9-10H2,1-2H3
InChIKeyDOXSRNMFZKDLKV-UHFFFAOYSA-N
XLogP3.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4'-(Bromomethyl)-N-t-butyl-3'-fluoro-2-biphenylsulfonamide
CID 10046521
N-tert-butyl-4-bromomethyl-2-fluorobenzenesulfonamide
CID 10881860
N-tert-Butyl-3'-fluoro[1,1'-biphenyl]-2-sulfonamide
CID 22393558
N-tert-butyl-4-fluoro-2-methylbenzenesulfonamide
CID 47148919
2-[4-(bromomethyl)phenyl]-N-tert-butyl-6-fluorobenzenesulfonamide
CID 57086267
N-tert-butyl-2-(2-fluorophenyl)benzenesulfonamide
CID 68896231
N-[4-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzenesulfonamide
CID 139935623
N-(4-bromo-2-methylbutan-2-yl)-2-fluoro-6-phenylbenzenesulfonamide
CID 140384098
N-tert-butyl-4-fluoro-2-(3-fluorophenyl)benzenesulfonamide
CID 141068043
N-(cyclohexen-1-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 141441405
4-(bromomethyl)-N-tert-butyl-3-fluorobenzenesulfonamide
CID 142614383
N-(3,5-dimethyl-1-adamantyl)-5-fluoro-2-methylbenzenesulfonamide
CID 176101777

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-4-fluoro-2-methylbenzenesulfonamide (CID 114293939) is N-[1-(bromomethyl)-3-methylcyclohexyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NC1(CBr)CCCC(C)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is DOXSRNMFZKDLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO2S/c1-11-4-3-7-15(9-11,10-16)18-21(19,20)14-6-5-13(17)8-12(14)2/h5-6,8,11,18H,3-4,7,9-10H2,1-2H3.
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 378.31 g/mol, XLogP of 3.76, 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]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 114293939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).