1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-3,3-dimethylpiperidine

C15H21BrClNO2S — CID 114363641

IUPAC1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-3,3-dimethylpiperidine
SMILESCc1cc(CCl)cc(S(=O)(=O)N2CCCC(C)(C)C2)c1Br
InChIInChI=1S/C15H21BrClNO2S/c1-11-7-12(9-17)8-13(14(11)16)21(19,20)18-6-4-5-15(2,3)10-18/h7-8H,4-6,9-10H2,1-3H3
InChIKeyFCAQOLKQMLQIIS-UHFFFAOYSA-N
MW394.76 g/mol
LogP4.31
Rot. Bonds3

About 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-3,3-dimethylpiperidine

1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-3,3-dimethylpiperidine (PubChem CID 114363641) has the molecular formula C15H21BrClNO2S and a molecular weight of 394.76 g/mol. Its IUPAC name is 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-3,3-dimethylpiperidine.

Molecular Properties

Compound Name1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-3,3-dimethylpiperidine
PubChem CID114363641
Molecular FormulaC15H21BrClNO2S
Molecular Weight394.76 g/mol
Exact Mass393.02
IUPAC Name1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-3,3-dimethylpiperidine
SMILESCc1cc(CCl)cc(S(=O)(=O)N2CCCC(C)(C)C2)c1Br
InChIInChI=1S/C15H21BrClNO2S/c1-11-7-12(9-17)8-13(14(11)16)21(19,20)18-6-4-5-15(2,3)10-18/h7-8H,4-6,9-10H2,1-3H3
InChIKeyFCAQOLKQMLQIIS-UHFFFAOYSA-N
XLogP4.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.76
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-4-methylazepane
CID 114363626
4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane
CID 114363592
1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine
CID 81427431
1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane
CID 81488201
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,3-dimethylpiperidine
CID 79996215
1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-propan-2-ylpyrrolidine
CID 114363666
4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine
CID 114363719
1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,4-dimethylpiperidine
CID 114363469
2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline
CID 116530376
1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-3,3-dimethylpiperidine
CID 81450841
2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline
CID 103077581
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine
CID 102969093

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-3,3-dimethylpiperidine?
The IUPAC name of 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-3,3-dimethylpiperidine (CID 114363641) is 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-3,3-dimethylpiperidine.
What is the SMILES notation for 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-3,3-dimethylpiperidine?
The canonical SMILES for 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-3,3-dimethylpiperidine is Cc1cc(CCl)cc(S(=O)(=O)N2CCCC(C)(C)C2)c1Br.
What is the InChIKey of 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-3,3-dimethylpiperidine?
The InChIKey is FCAQOLKQMLQIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO2S/c1-11-7-12(9-17)8-13(14(11)16)21(19,20)18-6-4-5-15(2,3)10-18/h7-8H,4-6,9-10H2,1-3H3.
What are the key properties of 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-3,3-dimethylpiperidine?
1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-3,3-dimethylpiperidine has a molecular weight of 394.76 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-3,3-dimethylpiperidine is sourced from PubChem (CID 114363641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).