1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine

C14H20BrNO3S — CID 3766353

IUPAC1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C14H20BrNO3S/c1-10-6-11(2)9-16(8-10)20(17,18)14-7-12(15)4-5-13(14)19-3/h4-5,7,10-11H,6,8-9H2,1-3H3
InChIKeyNSFJCPKVZDTDOK-UHFFFAOYSA-N
MW362.29 g/mol
LogP3.12
Rot. Bonds3

About 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine

1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine (PubChem CID 3766353) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine
PubChem CID3766353
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C14H20BrNO3S/c1-10-6-11(2)9-16(8-10)20(17,18)14-7-12(15)4-5-13(14)19-3/h4-5,7,10-11H,6,8-9H2,1-3H3
InChIKeyNSFJCPKVZDTDOK-UHFFFAOYSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine (CID 3766353) is 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine is COc1ccc(Br)cc1S(=O)(=O)N1CC(C)CC(C)C1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine?
The InChIKey is NSFJCPKVZDTDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-10-6-11(2)9-16(8-10)20(17,18)14-7-12(15)4-5-13(14)19-3/h4-5,7,10-11H,6,8-9H2,1-3H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine?
1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine has a molecular weight of 362.29 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine is sourced from PubChem (CID 3766353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).