1-(2-bromo-5-chloro-4-methylphenyl)sulfonyl-4-methylpiperidine

C13H17BrClNO2S — CID 50876624

IUPAC1-(2-bromo-5-chloro-4-methylphenyl)sulfonyl-4-methylpiperidine
SMILESCc1cc(Br)c(S(=O)(=O)N2CCC(C)CC2)cc1Cl
InChIInChI=1S/C13H17BrClNO2S/c1-9-3-5-16(6-4-9)19(17,18)13-8-12(15)10(2)7-11(13)14/h7-9H,3-6H2,1-2H3
InChIKeyQLKNFPVQWCICQC-UHFFFAOYSA-N
MW366.71 g/mol
LogP3.83
Rot. Bonds2

About 1-(2-bromo-5-chloro-4-methylphenyl)sulfonyl-4-methylpiperidine

1-(2-bromo-5-chloro-4-methylphenyl)sulfonyl-4-methylpiperidine (PubChem CID 50876624) has the molecular formula C13H17BrClNO2S and a molecular weight of 366.71 g/mol. Its IUPAC name is 1-(2-bromo-5-chloro-4-methylphenyl)sulfonyl-4-methylpiperidine.

Molecular Properties

Compound Name1-(2-bromo-5-chloro-4-methylphenyl)sulfonyl-4-methylpiperidine
PubChem CID50876624
Molecular FormulaC13H17BrClNO2S
Molecular Weight366.71 g/mol
Exact Mass364.99
IUPAC Name1-(2-bromo-5-chloro-4-methylphenyl)sulfonyl-4-methylpiperidine
SMILESCc1cc(Br)c(S(=O)(=O)N2CCC(C)CC2)cc1Cl
InChIInChI=1S/C13H17BrClNO2S/c1-9-3-5-16(6-4-9)19(17,18)13-8-12(15)10(2)7-11(13)14/h7-9H,3-6H2,1-2H3
InChIKeyQLKNFPVQWCICQC-UHFFFAOYSA-N
XLogP3.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.71
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chloro-4-methylphenyl)sulfonyl-4-methylpiperidine?
The IUPAC name of 1-(2-bromo-5-chloro-4-methylphenyl)sulfonyl-4-methylpiperidine (CID 50876624) is 1-(2-bromo-5-chloro-4-methylphenyl)sulfonyl-4-methylpiperidine.
What is the SMILES notation for 1-(2-bromo-5-chloro-4-methylphenyl)sulfonyl-4-methylpiperidine?
The canonical SMILES for 1-(2-bromo-5-chloro-4-methylphenyl)sulfonyl-4-methylpiperidine is Cc1cc(Br)c(S(=O)(=O)N2CCC(C)CC2)cc1Cl.
What is the InChIKey of 1-(2-bromo-5-chloro-4-methylphenyl)sulfonyl-4-methylpiperidine?
The InChIKey is QLKNFPVQWCICQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2S/c1-9-3-5-16(6-4-9)19(17,18)13-8-12(15)10(2)7-11(13)14/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-(2-bromo-5-chloro-4-methylphenyl)sulfonyl-4-methylpiperidine?
1-(2-bromo-5-chloro-4-methylphenyl)sulfonyl-4-methylpiperidine has a molecular weight of 366.71 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-chloro-4-methylphenyl)sulfonyl-4-methylpiperidine is sourced from PubChem (CID 50876624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).