1-(2-bromo-4-methylphenyl)sulfonyl-3-propoxypiperidine

C15H22BrNO3S — CID 61169572

IUPAC1-(2-bromo-4-methylphenyl)sulfonyl-3-propoxypiperidine
SMILESCCCOC1CCCN(S(=O)(=O)c2ccc(C)cc2Br)C1
InChIInChI=1S/C15H22BrNO3S/c1-3-9-20-13-5-4-8-17(11-13)21(18,19)15-7-6-12(2)10-14(15)16/h6-7,10,13H,3-5,8-9,11H2,1-2H3
InChIKeyMIGDAHNRPHHWFH-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.34
Rot. Bonds5

About 1-(2-bromo-4-methylphenyl)sulfonyl-3-propoxypiperidine

1-(2-bromo-4-methylphenyl)sulfonyl-3-propoxypiperidine (PubChem CID 61169572) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)sulfonyl-3-propoxypiperidine.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)sulfonyl-3-propoxypiperidine
PubChem CID61169572
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Name1-(2-bromo-4-methylphenyl)sulfonyl-3-propoxypiperidine
SMILESCCCOC1CCCN(S(=O)(=O)c2ccc(C)cc2Br)C1
InChIInChI=1S/C15H22BrNO3S/c1-3-9-20-13-5-4-8-17(11-13)21(18,19)15-7-6-12(2)10-14(15)16/h6-7,10,13H,3-5,8-9,11H2,1-2H3
InChIKeyMIGDAHNRPHHWFH-UHFFFAOYSA-N
XLogP3.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)sulfonyl-3-propoxypiperidine?
The IUPAC name of 1-(2-bromo-4-methylphenyl)sulfonyl-3-propoxypiperidine (CID 61169572) is 1-(2-bromo-4-methylphenyl)sulfonyl-3-propoxypiperidine.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)sulfonyl-3-propoxypiperidine?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)sulfonyl-3-propoxypiperidine is CCCOC1CCCN(S(=O)(=O)c2ccc(C)cc2Br)C1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)sulfonyl-3-propoxypiperidine?
The InChIKey is MIGDAHNRPHHWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-3-9-20-13-5-4-8-17(11-13)21(18,19)15-7-6-12(2)10-14(15)16/h6-7,10,13H,3-5,8-9,11H2,1-2H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)sulfonyl-3-propoxypiperidine?
1-(2-bromo-4-methylphenyl)sulfonyl-3-propoxypiperidine has a molecular weight of 376.32 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)sulfonyl-3-propoxypiperidine is sourced from PubChem (CID 61169572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).