1-(4-bromo-2-chlorophenyl)sulfonyl-4-tert-butylpiperidine

C15H21BrClNO2S — CID 63420879

IUPAC1-(4-bromo-2-chlorophenyl)sulfonyl-4-tert-butylpiperidine
SMILESCC(C)(C)C1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C15H21BrClNO2S/c1-15(2,3)11-6-8-18(9-7-11)21(19,20)14-5-4-12(16)10-13(14)17/h4-5,10-11H,6-9H2,1-3H3
InChIKeyJLKKPLIBKJXJGU-UHFFFAOYSA-N
MW394.76 g/mol
LogP4.55
Rot. Bonds2

About 1-(4-bromo-2-chlorophenyl)sulfonyl-4-tert-butylpiperidine

1-(4-bromo-2-chlorophenyl)sulfonyl-4-tert-butylpiperidine (PubChem CID 63420879) has the molecular formula C15H21BrClNO2S and a molecular weight of 394.76 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)sulfonyl-4-tert-butylpiperidine.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)sulfonyl-4-tert-butylpiperidine
PubChem CID63420879
Molecular FormulaC15H21BrClNO2S
Molecular Weight394.76 g/mol
Exact Mass393.02
IUPAC Name1-(4-bromo-2-chlorophenyl)sulfonyl-4-tert-butylpiperidine
SMILESCC(C)(C)C1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C15H21BrClNO2S/c1-15(2,3)11-6-8-18(9-7-11)21(19,20)14-5-4-12(16)10-13(14)17/h4-5,10-11H,6-9H2,1-3H3
InChIKeyJLKKPLIBKJXJGU-UHFFFAOYSA-N
XLogP4.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.76
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)sulfonyl-4-tert-butylpiperidine?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)sulfonyl-4-tert-butylpiperidine (CID 63420879) is 1-(4-bromo-2-chlorophenyl)sulfonyl-4-tert-butylpiperidine.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)sulfonyl-4-tert-butylpiperidine?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)sulfonyl-4-tert-butylpiperidine is CC(C)(C)C1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)sulfonyl-4-tert-butylpiperidine?
The InChIKey is JLKKPLIBKJXJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO2S/c1-15(2,3)11-6-8-18(9-7-11)21(19,20)14-5-4-12(16)10-13(14)17/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)sulfonyl-4-tert-butylpiperidine?
1-(4-bromo-2-chlorophenyl)sulfonyl-4-tert-butylpiperidine has a molecular weight of 394.76 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)sulfonyl-4-tert-butylpiperidine is sourced from PubChem (CID 63420879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).