N-[4-(bromomethyl)oxan-4-yl]-2-chloro-5-fluorobenzenesulfonamide

C12H14BrClFNO3S — CID 106301301

IUPACN-[4-(bromomethyl)oxan-4-yl]-2-chloro-5-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1(CBr)CCOCC1)c1cc(F)ccc1Cl
InChIInChI=1S/C12H14BrClFNO3S/c13-8-12(3-5-19-6-4-12)16-20(17,18)11-7-9(15)1-2-10(11)14/h1-2,7,16H,3-6,8H2
InChIKeyUECSJKPLCWWGOW-UHFFFAOYSA-N
MW386.67 g/mol
LogP2.70
Rot. Bonds4

About N-[4-(bromomethyl)oxan-4-yl]-2-chloro-5-fluorobenzenesulfonamide

N-[4-(bromomethyl)oxan-4-yl]-2-chloro-5-fluorobenzenesulfonamide (PubChem CID 106301301) has the molecular formula C12H14BrClFNO3S and a molecular weight of 386.67 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-2-chloro-5-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-2-chloro-5-fluorobenzenesulfonamide
PubChem CID106301301
Molecular FormulaC12H14BrClFNO3S
Molecular Weight386.67 g/mol
Exact Mass384.96
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-2-chloro-5-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1(CBr)CCOCC1)c1cc(F)ccc1Cl
InChIInChI=1S/C12H14BrClFNO3S/c13-8-12(3-5-19-6-4-12)16-20(17,18)11-7-9(15)1-2-10(11)14/h1-2,7,16H,3-6,8H2
InChIKeyUECSJKPLCWWGOW-UHFFFAOYSA-N
XLogP2.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.67
LogP ≤ 52.70
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-(bromomethyl)cyclopropyl]-2-chloro-5-fluorobenzenesulfonamide
CID 105400746
2-[3-[(2-chloro-5-fluorophenyl)sulfonylamino]oxolan-3-yl]acetic acid
CID 146092673
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide
CID 105400688
N-[1-(bromomethyl)cyclohexyl]-5-fluoro-2-methylbenzenesulfonamide
CID 114293734
N-[4-(bromomethyl)oxan-4-yl]-5-fluoropyridine-3-sulfonamide
CID 106301327
N-[1-(bromomethyl)-4-methylcyclohexyl]-2,5-dichlorobenzenesulfonamide
CID 114294026
N-[1-(bromomethyl)cyclohexyl]-4-fluoro-2-methylbenzenesulfonamide
CID 114293763
2,5-difluoro-N-[4-(trifluoromethyl)oxan-4-yl]benzenesulfonamide
CID 86770880
3,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide
CID 106301402
N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide
CID 114170584
4-bromo-N-[1-(bromomethyl)cyclopropyl]-2-fluorobenzenesulfonamide
CID 116530079
N-(1-bromopropan-2-yl)-2-chloro-5-fluorobenzenesulfonamide
CID 105400691

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-2-chloro-5-fluorobenzenesulfonamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-2-chloro-5-fluorobenzenesulfonamide (CID 106301301) is N-[4-(bromomethyl)oxan-4-yl]-2-chloro-5-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-2-chloro-5-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-2-chloro-5-fluorobenzenesulfonamide is O=S(=O)(NC1(CBr)CCOCC1)c1cc(F)ccc1Cl.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-2-chloro-5-fluorobenzenesulfonamide?
The InChIKey is UECSJKPLCWWGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO3S/c13-8-12(3-5-19-6-4-12)16-20(17,18)11-7-9(15)1-2-10(11)14/h1-2,7,16H,3-6,8H2.
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-2-chloro-5-fluorobenzenesulfonamide?
N-[4-(bromomethyl)oxan-4-yl]-2-chloro-5-fluorobenzenesulfonamide has a molecular weight of 386.67 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-2-chloro-5-fluorobenzenesulfonamide is sourced from PubChem (CID 106301301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).