3-bromo-N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide

C13H17BrClNO2S — CID 114179808

IUPAC3-bromo-N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(NC1CCCCC1CCl)c1cccc(Br)c1
InChIInChI=1S/C13H17BrClNO2S/c14-11-5-3-6-12(8-11)19(17,18)16-13-7-2-1-4-10(13)9-15/h3,5-6,8,10,13,16H,1-2,4,7,9H2
InChIKeyYPUPMDRENNLPPM-UHFFFAOYSA-N
MW366.71 g/mol
LogP3.53
Rot. Bonds4

About 3-bromo-N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide

3-bromo-N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide (PubChem CID 114179808) has the molecular formula C13H17BrClNO2S and a molecular weight of 366.71 g/mol. Its IUPAC name is 3-bromo-N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide
PubChem CID114179808
Molecular FormulaC13H17BrClNO2S
Molecular Weight366.71 g/mol
Exact Mass364.99
IUPAC Name3-bromo-N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(NC1CCCCC1CCl)c1cccc(Br)c1
InChIInChI=1S/C13H17BrClNO2S/c14-11-5-3-6-12(8-11)19(17,18)16-13-7-2-1-4-10(13)9-15/h3,5-6,8,10,13,16H,1-2,4,7,9H2
InChIKeyYPUPMDRENNLPPM-UHFFFAOYSA-N
XLogP3.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.71
LogP ≤ 53.53
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-(chloromethyl)cyclohexyl]benzenesulfonamide
CID 114179811
3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide
CID 114295394
N-[2-(bromomethyl)cyclopentyl]-3-fluorobenzenesulfonamide
CID 106367483
N-[2-(aminomethyl)cyclohexyl]-3-methylbenzenesulfonamide;hydrochloride
CID 119986263
N-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylbenzenesulfonamide
CID 119986184
4-bromo-N-[2-(bromomethyl)cyclopentyl]benzenesulfonamide
CID 106367478
N-[2-(aminomethyl)cyclohexyl]-3-(trifluoromethyl)benzenesulfonamide
CID 119986055
1-N-[2-(aminomethyl)cyclohexyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide
CID 119986083
N-[2-(bromomethyl)cyclohexyl]-3,5-dichlorobenzenesulfonamide
CID 106367660
N-(4-aminocyclohexyl)-3-bromobenzenesulfonamide
CID 62314743
N-[(1S,2S)-2-aminocyclohexyl]-3-(bromomethyl)benzenesulfonamide
CID 97168887
4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60809051

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide (CID 114179808) is 3-bromo-N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide is O=S(=O)(NC1CCCCC1CCl)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide?
The InChIKey is YPUPMDRENNLPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2S/c14-11-5-3-6-12(8-11)19(17,18)16-13-7-2-1-4-10(13)9-15/h3,5-6,8,10,13,16H,1-2,4,7,9H2.
What are the key properties of 3-bromo-N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide?
3-bromo-N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide has a molecular weight of 366.71 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 114179808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).