1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine

C14H20BrNO3S — CID 107394304

IUPAC1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine
SMILESCOC1(C)CCCN(S(=O)(=O)c2ccc(Br)c(C)c2)C1
InChIInChI=1S/C14H20BrNO3S/c1-11-9-12(5-6-13(11)15)20(17,18)16-8-4-7-14(2,10-16)19-3/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeySXXAXEACCWVHQP-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.95
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine

1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine (PubChem CID 107394304) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine
PubChem CID107394304
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine
SMILESCOC1(C)CCCN(S(=O)(=O)c2ccc(Br)c(C)c2)C1
InChIInChI=1S/C14H20BrNO3S/c1-11-9-12(5-6-13(11)15)20(17,18)16-8-4-7-14(2,10-16)19-3/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeySXXAXEACCWVHQP-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
CID 4885054
2-methoxy-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline
CID 107390440
5-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1H-pyridin-2-one
CID 107394155
1-[3-(3-methoxy-3-methylpiperidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 107396221
3,5-difluoro-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline
CID 107390370
1-(4-bromo-3-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 134361933
3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 107392659
4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 107390951
1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 166178395
2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylphenol
CID 107393856
[4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]methanamine
CID 107396205
5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 107390938

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine?
The IUPAC name of 1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine (CID 107394304) is 1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine is COC1(C)CCCN(S(=O)(=O)c2ccc(Br)c(C)c2)C1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine?
The InChIKey is SXXAXEACCWVHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-11-9-12(5-6-13(11)15)20(17,18)16-8-4-7-14(2,10-16)19-3/h5-6,9H,4,7-8,10H2,1-3H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine?
1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine has a molecular weight of 362.29 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine is sourced from PubChem (CID 107394304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).