3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine

C12H14BrCl2NO2S — CID 80676262

IUPAC3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCCC(CBr)C1
InChIInChI=1S/C12H14BrCl2NO2S/c13-7-9-2-1-5-16(8-9)19(17,18)10-3-4-11(14)12(15)6-10/h3-4,6,9H,1-2,5,7-8H2
InChIKeyXYYLYLBTEYERTI-UHFFFAOYSA-N
MW387.13 g/mol
LogP3.79
Rot. Bonds3

About 3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine

3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine (PubChem CID 80676262) has the molecular formula C12H14BrCl2NO2S and a molecular weight of 387.13 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine
PubChem CID80676262
Molecular FormulaC12H14BrCl2NO2S
Molecular Weight387.13 g/mol
Exact Mass384.93
IUPAC Name3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCCC(CBr)C1
InChIInChI=1S/C12H14BrCl2NO2S/c13-7-9-2-1-5-16(8-9)19(17,18)10-3-4-11(14)12(15)6-10/h3-4,6,9H,1-2,5,7-8H2
InChIKeyXYYLYLBTEYERTI-UHFFFAOYSA-N
XLogP3.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.13
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)sulfonyl-3-(methoxymethyl)piperidine
CID 110869927
3-chloro-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 63397150
3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 80673180
3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80675902
3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 80675042
3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
CID 103089696
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylaniline
CID 115329743
2-(bromomethyl)-4-(3,4-dichlorophenyl)sulfonylmorpholine
CID 81212002
3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine
CID 80674520
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47206307
4-bromo-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 80672110
2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47304465

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine?
The IUPAC name of 3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine (CID 80676262) is 3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine.
What is the SMILES notation for 3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine?
The canonical SMILES for 3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine is O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCCC(CBr)C1.
What is the InChIKey of 3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine?
The InChIKey is XYYLYLBTEYERTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrCl2NO2S/c13-7-9-2-1-5-16(8-9)19(17,18)10-3-4-11(14)12(15)6-10/h3-4,6,9H,1-2,5,7-8H2.
What are the key properties of 3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine?
3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine has a molecular weight of 387.13 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine is sourced from PubChem (CID 80676262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).