1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine

C13H18ClNO3S — CID 102704166

IUPAC1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine
SMILESCOc1cc(CCl)ccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C13H18ClNO3S/c1-18-12-9-11(10-14)5-6-13(12)19(16,17)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyFBBPRGVZXXDGDO-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.61
Rot. Bonds4

About 1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine

1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine (PubChem CID 102704166) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine
PubChem CID102704166
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine
SMILESCOc1cc(CCl)ccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C13H18ClNO3S/c1-18-12-9-11(10-14)5-6-13(12)19(16,17)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyFBBPRGVZXXDGDO-UHFFFAOYSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(azocan-1-ylsulfonyl)-3-methoxyphenyl]methanol
CID 102703936
4-[4-(chloromethyl)-2-methoxyphenyl]sulfonyl-1,4-thiazinane 1-oxide
CID 102704222
1-(2-methoxy-4-nitrosophenyl)sulfonylpiperidine
CID 88572074
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
1-(5-ethyl-2-methoxyphenyl)sulfonylpyrrolidine
CID 6457843
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane
CID 6472720
4-(chloromethyl)-N-cyclopentyl-2-methoxy-N-methylbenzenesulfonamide
CID 102704178
1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine
CID 849991
1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidine
CID 110757932
1-[3-methoxy-4-(3-methylpiperidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 102704312
4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 102704201

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine?
The IUPAC name of 1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine (CID 102704166) is 1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine.
What is the SMILES notation for 1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine?
The canonical SMILES for 1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine is COc1cc(CCl)ccc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine?
The InChIKey is FBBPRGVZXXDGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-18-12-9-11(10-14)5-6-13(12)19(16,17)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3.
What are the key properties of 1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine?
1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine has a molecular weight of 303.81 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine is sourced from PubChem (CID 102704166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).