1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine

C14H20BrNO2S — CID 62924342

IUPAC1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(C)(C)CC2)c(Br)c1
InChIInChI=1S/C14H20BrNO2S/c1-11-4-5-13(12(15)10-11)19(17,18)16-8-6-14(2,3)7-9-16/h4-5,10H,6-9H2,1-3H3
InChIKeyDARZWMCTQHCOFJ-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.57
Rot. Bonds2

About 1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine

1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine (PubChem CID 62924342) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine
PubChem CID62924342
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(C)(C)CC2)c(Br)c1
InChIInChI=1S/C14H20BrNO2S/c1-11-4-5-13(12(15)10-11)19(17,18)16-8-6-14(2,3)7-9-16/h4-5,10H,6-9H2,1-3H3
InChIKeyDARZWMCTQHCOFJ-UHFFFAOYSA-N
XLogP3.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine?
The IUPAC name of 1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine (CID 62924342) is 1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine is Cc1ccc(S(=O)(=O)N2CCC(C)(C)CC2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine?
The InChIKey is DARZWMCTQHCOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-11-4-5-13(12(15)10-11)19(17,18)16-8-6-14(2,3)7-9-16/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine?
1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine has a molecular weight of 346.29 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine is sourced from PubChem (CID 62924342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).