4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine

C12H14Br2ClNO2S — CID 81326731

IUPAC4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
SMILESCc1cc(Br)c(S(=O)(=O)N2CCC(Cl)CC2)cc1Br
InChIInChI=1S/C12H14Br2ClNO2S/c1-8-6-11(14)12(7-10(8)13)19(17,18)16-4-2-9(15)3-5-16/h6-7,9H,2-5H2,1H3
InChIKeyLGMUXQYTBBTMEP-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.91
Rot. Bonds2

About 4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine

4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine (PubChem CID 81326731) has the molecular formula C12H14Br2ClNO2S and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
PubChem CID81326731
Molecular FormulaC12H14Br2ClNO2S
Molecular Weight431.58 g/mol
Exact Mass428.88
IUPAC Name4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
SMILESCc1cc(Br)c(S(=O)(=O)N2CCC(Cl)CC2)cc1Br
InChIInChI=1S/C12H14Br2ClNO2S/c1-8-6-11(14)12(7-10(8)13)19(17,18)16-4-2-9(15)3-5-16/h6-7,9H,2-5H2,1H3
InChIKeyLGMUXQYTBBTMEP-UHFFFAOYSA-N
XLogP3.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.91
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

2-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 81319938
1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81320361
(2S,6R)-4-(2,5-dibromo-4-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 103931355
1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane
CID 21210286
2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
CID 81327929
1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 25252524
1-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 81320268
4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane
CID 80708119
[1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971817
[1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 81326897
1-(4-bromo-2-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 15944015
1-(2,5-dibromo-4-methylphenyl)sulfonyl-4-methylpyrrolidin-2-one
CID 81423253

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine?
The IUPAC name of 4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine (CID 81326731) is 4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine?
The canonical SMILES for 4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine is Cc1cc(Br)c(S(=O)(=O)N2CCC(Cl)CC2)cc1Br.
What is the InChIKey of 4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine?
The InChIKey is LGMUXQYTBBTMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2ClNO2S/c1-8-6-11(14)12(7-10(8)13)19(17,18)16-4-2-9(15)3-5-16/h6-7,9H,2-5H2,1H3.
What are the key properties of 4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine?
4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine has a molecular weight of 431.58 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 81326731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).