N-[2-(bromomethyl)cyclohexyl]-3,5-dichlorobenzenesulfonamide

C13H16BrCl2NO2S — CID 106367660

IUPACN-[2-(bromomethyl)cyclohexyl]-3,5-dichlorobenzenesulfonamide
SMILESO=S(=O)(NC1CCCCC1CBr)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H16BrCl2NO2S/c14-8-9-3-1-2-4-13(9)17-20(18,19)12-6-10(15)5-11(16)7-12/h5-7,9,13,17H,1-4,8H2
InChIKeyBKYMVEICNISLSI-UHFFFAOYSA-N
MW401.15 g/mol
LogP4.23
Rot. Bonds4

About N-[2-(bromomethyl)cyclohexyl]-3,5-dichlorobenzenesulfonamide

N-[2-(bromomethyl)cyclohexyl]-3,5-dichlorobenzenesulfonamide (PubChem CID 106367660) has the molecular formula C13H16BrCl2NO2S and a molecular weight of 401.15 g/mol. Its IUPAC name is N-[2-(bromomethyl)cyclohexyl]-3,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)cyclohexyl]-3,5-dichlorobenzenesulfonamide
PubChem CID106367660
Molecular FormulaC13H16BrCl2NO2S
Molecular Weight401.15 g/mol
Exact Mass398.95
IUPAC NameN-[2-(bromomethyl)cyclohexyl]-3,5-dichlorobenzenesulfonamide
SMILESO=S(=O)(NC1CCCCC1CBr)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H16BrCl2NO2S/c14-8-9-3-1-2-4-13(9)17-20(18,19)12-6-10(15)5-11(16)7-12/h5-7,9,13,17H,1-4,8H2
InChIKeyBKYMVEICNISLSI-UHFFFAOYSA-N
XLogP4.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.15
LogP ≤ 54.23
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

N-(2-bromocyclohexyl)-3,5-dichlorobenzenesulfonamide
CID 114297364
N-[[2-(bromomethyl)cyclohexyl]methyl]-3,5-dichlorobenzenesulfonamide
CID 114295411
N-[2-(bromomethyl)cyclohexyl]-4-fluorobenzenesulfonamide
CID 106367656
N-[2-(bromomethyl)cyclopentyl]-2,5-dichlorobenzenesulfonamide
CID 106367511
4-bromo-N-[2-(bromomethyl)cyclopentyl]benzenesulfonamide
CID 106367478
N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide
CID 106367542
N-[2-(bromomethyl)cyclopentyl]-3-fluorobenzenesulfonamide
CID 106367483
3,5-dichloro-N-cyclopropylbenzenesulfonamide
CID 26947993
N-[2-(aminomethyl)cyclohexyl]-4-chlorobenzenesulfonamide;hydrochloride
CID 119986050
N-[2-(bromomethyl)cyclohexyl]-2,4-dimethylbenzenesulfonamide
CID 106367713
3-bromo-N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide
CID 114179808
N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide
CID 114179811

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)cyclohexyl]-3,5-dichlorobenzenesulfonamide?
The IUPAC name of N-[2-(bromomethyl)cyclohexyl]-3,5-dichlorobenzenesulfonamide (CID 106367660) is N-[2-(bromomethyl)cyclohexyl]-3,5-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[2-(bromomethyl)cyclohexyl]-3,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-[2-(bromomethyl)cyclohexyl]-3,5-dichlorobenzenesulfonamide is O=S(=O)(NC1CCCCC1CBr)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[2-(bromomethyl)cyclohexyl]-3,5-dichlorobenzenesulfonamide?
The InChIKey is BKYMVEICNISLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrCl2NO2S/c14-8-9-3-1-2-4-13(9)17-20(18,19)12-6-10(15)5-11(16)7-12/h5-7,9,13,17H,1-4,8H2.
What are the key properties of N-[2-(bromomethyl)cyclohexyl]-3,5-dichlorobenzenesulfonamide?
N-[2-(bromomethyl)cyclohexyl]-3,5-dichlorobenzenesulfonamide has a molecular weight of 401.15 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)cyclohexyl]-3,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 106367660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).