4-bromo-2-fluoro-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide

C14H19BrFNO3S — CID 116527739

IUPAC4-bromo-2-fluoro-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCCCC1CO)c1ccc(Br)cc1F
InChIInChI=1S/C14H19BrFNO3S/c15-12-5-6-14(13(16)7-12)21(19,20)17-8-10-3-1-2-4-11(10)9-18/h5-7,10-11,17-18H,1-4,8-9H2
InChIKeySPYNKXYVMXWNQZ-UHFFFAOYSA-N
MW380.28 g/mol
LogP2.67
Rot. Bonds5

About 4-bromo-2-fluoro-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide

4-bromo-2-fluoro-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide (PubChem CID 116527739) has the molecular formula C14H19BrFNO3S and a molecular weight of 380.28 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide
PubChem CID116527739
Molecular FormulaC14H19BrFNO3S
Molecular Weight380.28 g/mol
Exact Mass379.03
IUPAC Name4-bromo-2-fluoro-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCCCC1CO)c1ccc(Br)cc1F
InChIInChI=1S/C14H19BrFNO3S/c15-12-5-6-14(13(16)7-12)21(19,20)17-8-10-3-1-2-4-11(10)9-18/h5-7,10-11,17-18H,1-4,8-9H2
InChIKeySPYNKXYVMXWNQZ-UHFFFAOYSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-3-fluoro-N-[[2-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide
CID 103088583
4-bromo-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 103270066
4-bromo-2-fluoro-N-(2-hydroxycyclohexyl)benzenesulfonamide
CID 116527714
4-bromo-2-fluoro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzenesulfonamide
CID 116528715
4-bromo-N-cyclooctyl-2-fluorobenzenesulfonamide
CID 116528049
N-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide
CID 114295478
2-bromo-4-fluoro-N-[(2-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 64913293
4-bromo-N-ethyl-2-fluorobenzenesulfonamide
CID 116527445
3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanethioamide
CID 116527556
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527470
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116528153
4-bromo-2-fluoro-N-(3-hydroxy-2-methylpropyl)benzenesulfonamide
CID 116527730

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide (CID 116527739) is 4-bromo-2-fluoro-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide is O=S(=O)(NCC1CCCCC1CO)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide?
The InChIKey is SPYNKXYVMXWNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO3S/c15-12-5-6-14(13(16)7-12)21(19,20)17-8-10-3-1-2-4-11(10)9-18/h5-7,10-11,17-18H,1-4,8-9H2.
What are the key properties of 4-bromo-2-fluoro-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide?
4-bromo-2-fluoro-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide has a molecular weight of 380.28 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide is sourced from PubChem (CID 116527739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).