1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine

C15H21ClFNO2S — CID 81427431

IUPAC1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine
SMILESCc1cc(S(=O)(=O)N2CCCC(C)(C)C2)cc(CCl)c1F
InChIInChI=1S/C15H21ClFNO2S/c1-11-7-13(8-12(9-16)14(11)17)21(19,20)18-6-4-5-15(2,3)10-18/h7-8H,4-6,9-10H2,1-3H3
InChIKeyJNYNTEZQXZQQGO-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.68
Rot. Bonds3

About 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine

1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine (PubChem CID 81427431) has the molecular formula C15H21ClFNO2S and a molecular weight of 333.86 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine.

Molecular Properties

Compound Name1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine
PubChem CID81427431
Molecular FormulaC15H21ClFNO2S
Molecular Weight333.86 g/mol
Exact Mass333.10
IUPAC Name1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine
SMILESCc1cc(S(=O)(=O)N2CCCC(C)(C)C2)cc(CCl)c1F
InChIInChI=1S/C15H21ClFNO2S/c1-11-7-13(8-12(9-16)14(11)17)21(19,20)18-6-4-5-15(2,3)10-18/h7-8H,4-6,9-10H2,1-3H3
InChIKeyJNYNTEZQXZQQGO-UHFFFAOYSA-N
XLogP3.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine?
The IUPAC name of 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine (CID 81427431) is 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine.
What is the SMILES notation for 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine?
The canonical SMILES for 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine is Cc1cc(S(=O)(=O)N2CCCC(C)(C)C2)cc(CCl)c1F.
What is the InChIKey of 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine?
The InChIKey is JNYNTEZQXZQQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2S/c1-11-7-13(8-12(9-16)14(11)17)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-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine?
1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine has a molecular weight of 333.86 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine is sourced from PubChem (CID 81427431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).