N-(2-bromocyclohexyl)-2,4-dichloro-3-fluorobenzenesulfonamide

C12H13BrCl2FNO2S — CID 103089766

IUPACN-(2-bromocyclohexyl)-2,4-dichloro-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCCCC1Br)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C12H13BrCl2FNO2S/c13-7-3-1-2-4-9(7)17-20(18,19)10-6-5-8(14)12(16)11(10)15/h5-7,9,17H,1-4H2
InChIKeyYLIDHILVMIATHK-UHFFFAOYSA-N
MW405.12 g/mol
LogP4.12
Rot. Bonds3

About N-(2-bromocyclohexyl)-2,4-dichloro-3-fluorobenzenesulfonamide

N-(2-bromocyclohexyl)-2,4-dichloro-3-fluorobenzenesulfonamide (PubChem CID 103089766) has the molecular formula C12H13BrCl2FNO2S and a molecular weight of 405.12 g/mol. Its IUPAC name is N-(2-bromocyclohexyl)-2,4-dichloro-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromocyclohexyl)-2,4-dichloro-3-fluorobenzenesulfonamide
PubChem CID103089766
Molecular FormulaC12H13BrCl2FNO2S
Molecular Weight405.12 g/mol
Exact Mass402.92
IUPAC NameN-(2-bromocyclohexyl)-2,4-dichloro-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCCCC1Br)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C12H13BrCl2FNO2S/c13-7-3-1-2-4-9(7)17-20(18,19)10-6-5-8(14)12(16)11(10)15/h5-7,9,17H,1-4H2
InChIKeyYLIDHILVMIATHK-UHFFFAOYSA-N
XLogP4.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.12
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromocyclohexyl)-2,4-dichloro-3-fluorobenzenesulfonamide?
The IUPAC name of N-(2-bromocyclohexyl)-2,4-dichloro-3-fluorobenzenesulfonamide (CID 103089766) is N-(2-bromocyclohexyl)-2,4-dichloro-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-(2-bromocyclohexyl)-2,4-dichloro-3-fluorobenzenesulfonamide?
The canonical SMILES for N-(2-bromocyclohexyl)-2,4-dichloro-3-fluorobenzenesulfonamide is O=S(=O)(NC1CCCCC1Br)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of N-(2-bromocyclohexyl)-2,4-dichloro-3-fluorobenzenesulfonamide?
The InChIKey is YLIDHILVMIATHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2FNO2S/c13-7-3-1-2-4-9(7)17-20(18,19)10-6-5-8(14)12(16)11(10)15/h5-7,9,17H,1-4H2.
What are the key properties of N-(2-bromocyclohexyl)-2,4-dichloro-3-fluorobenzenesulfonamide?
N-(2-bromocyclohexyl)-2,4-dichloro-3-fluorobenzenesulfonamide has a molecular weight of 405.12 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocyclohexyl)-2,4-dichloro-3-fluorobenzenesulfonamide is sourced from PubChem (CID 103089766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).