1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine

C11H16ClNO3S2 — CID 114238587

IUPAC1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine
SMILESCSC1CCN(S(=O)(=O)c2ccc(CCl)o2)CC1
InChIInChI=1S/C11H16ClNO3S2/c1-17-10-4-6-13(7-5-10)18(14,15)11-3-2-9(8-12)16-11/h2-3,10H,4-8H2,1H3
InChIKeyFKJQANRCGVCHDK-UHFFFAOYSA-N
MW309.84 g/mol
LogP2.53
Rot. Bonds4

About 1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine

1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine (PubChem CID 114238587) has the molecular formula C11H16ClNO3S2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine.

Molecular Properties

Compound Name1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine
PubChem CID114238587
Molecular FormulaC11H16ClNO3S2
Molecular Weight309.84 g/mol
Exact Mass309.03
IUPAC Name1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine
SMILESCSC1CCN(S(=O)(=O)c2ccc(CCl)o2)CC1
InChIInChI=1S/C11H16ClNO3S2/c1-17-10-4-6-13(7-5-10)18(14,15)11-3-2-9(8-12)16-11/h2-3,10H,4-8H2,1H3
InChIKeyFKJQANRCGVCHDK-UHFFFAOYSA-N
XLogP2.53
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-2-(4-methylsulfanylpiperidin-1-yl)sulfonylpyridine
CID 114238585
N-[[5-(4-propan-2-ylpiperidin-1-yl)sulfonylfuran-2-yl]methyl]ethanamine
CID 103504076
1-propan-2-yl-4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazine
CID 86993095
1-[5-[[(S)-ethylsulfinyl]methyl]furan-2-yl]sulfonylpyrrolidine
CID 97056140
[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)furan-2-yl]methanol
CID 115562691
(3S)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidin-3-ol
CID 111123221
2-(3,5-dimethylphenyl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine
CID 86952087
5-(chloromethyl)-N-methylfuran-2-sulfonamide
CID 6422154
(2S)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910850
(2R)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine-2-carboxamide
CID 94178041
[(2R)-1-[[(2S)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidin-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 96528122
4-methylsulfanyl-1-(1H-pyrazol-5-ylsulfonyl)azepane
CID 114238088

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine?
The IUPAC name of 1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine (CID 114238587) is 1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine.
What is the SMILES notation for 1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine?
The canonical SMILES for 1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine is CSC1CCN(S(=O)(=O)c2ccc(CCl)o2)CC1.
What is the InChIKey of 1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine?
The InChIKey is FKJQANRCGVCHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3S2/c1-17-10-4-6-13(7-5-10)18(14,15)11-3-2-9(8-12)16-11/h2-3,10H,4-8H2,1H3.
What are the key properties of 1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine?
1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine has a molecular weight of 309.84 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)furan-2-yl]sulfonyl-4-methylsulfanylpiperidine is sourced from PubChem (CID 114238587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).