N-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide

C15H21BrFNO2S — CID 114295478

IUPACN-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC1CCCCC1CBr
InChIInChI=1S/C15H21BrFNO2S/c1-11-8-14(17)6-7-15(11)21(19,20)18-10-13-5-3-2-4-12(13)9-16/h6-8,12-13,18H,2-5,9-10H2,1H3
InChIKeyNAFSQEGUPGSGHX-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.61
Rot. Bonds5

About N-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide

N-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 114295478) has the molecular formula C15H21BrFNO2S and a molecular weight of 378.31 g/mol. Its IUPAC name is N-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID114295478
Molecular FormulaC15H21BrFNO2S
Molecular Weight378.31 g/mol
Exact Mass377.05
IUPAC NameN-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC1CCCCC1CBr
InChIInChI=1S/C15H21BrFNO2S/c1-11-8-14(17)6-7-15(11)21(19,20)18-10-13-5-3-2-4-12(13)9-16/h6-8,12-13,18H,2-5,9-10H2,1H3
InChIKeyNAFSQEGUPGSGHX-UHFFFAOYSA-N
XLogP3.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.61
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

5-fluoro-N-[(2-hydroxycyclohexyl)methyl]-2-methylbenzenesulfonamide
CID 64913291
N-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-4-fluoro-2-methylbenzenesulfonamide
CID 51027081
2-bromo-4-fluoro-N-[(2-methylcyclohexyl)methyl]benzenesulfonamide
CID 63420657
N-[(4-chlorocyclohexyl)methyl]-4-fluoro-2-methylbenzenesulfonamide
CID 106136234
2-bromo-4-fluoro-N-[(2-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 64913293
N-[[2-(bromomethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 114295432
4-bromo-2-fluoro-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide
CID 116527739
N-[1-(bromomethyl)cyclohexyl]-4-fluoro-2-methylbenzenesulfonamide
CID 114293763
N-[1-(bromomethyl)-3-methylcyclohexyl]-4-fluoro-2-methylbenzenesulfonamide
CID 114293939
4-fluoro-2-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]benzenesulfonamide
CID 110710175
N-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114295737
3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide
CID 114295394

Frequently Asked Questions

What is the IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide (CID 114295478) is N-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCC1CCCCC1CBr.
What is the InChIKey of N-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is NAFSQEGUPGSGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO2S/c1-11-8-14(17)6-7-15(11)21(19,20)18-10-13-5-3-2-4-12(13)9-16/h6-8,12-13,18H,2-5,9-10H2,1H3.
What are the key properties of N-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 378.31 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 114295478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).