1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane

C14H22ClNO3S — CID 104692858

IUPAC1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane
SMILESCCC1CCCCCN1S(=O)(=O)c1cc(CCl)oc1C
InChIInChI=1S/C14H22ClNO3S/c1-3-12-7-5-4-6-8-16(12)20(17,18)14-9-13(10-15)19-11(14)2/h9,12H,3-8,10H2,1-2H3
InChIKeyMDSQHRJHLWANQH-UHFFFAOYSA-N
MW319.85 g/mol
LogP3.67
Rot. Bonds4

About 1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane

1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane (PubChem CID 104692858) has the molecular formula C14H22ClNO3S and a molecular weight of 319.85 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane.

Molecular Properties

Compound Name1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane
PubChem CID104692858
Molecular FormulaC14H22ClNO3S
Molecular Weight319.85 g/mol
Exact Mass319.10
IUPAC Name1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane
SMILESCCC1CCCCCN1S(=O)(=O)c1cc(CCl)oc1C
InChIInChI=1S/C14H22ClNO3S/c1-3-12-7-5-4-6-8-16(12)20(17,18)14-9-13(10-15)19-11(14)2/h9,12H,3-8,10H2,1-2H3
InChIKeyMDSQHRJHLWANQH-UHFFFAOYSA-N
XLogP3.67
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.85
LogP ≤ 53.67
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

[5-bromo-4-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol
CID 104692787
5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline
CID 114380157
1-(4-bromo-2-chlorophenyl)sulfonyl-2-ethylpiperidine
CID 42999354
[5-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol
CID 104692778
1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane
CID 104692838
N-[[5-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methyl]ethanamine
CID 104692777
2-ethyl-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperidine
CID 19682814
1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-2-ethylazepane
CID 104692828
methyl 4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 95068801
[4-(2-ethylpiperidin-1-yl)sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53068605
5-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,2-dimethylfuran-3-sulfonamide
CID 79308831
3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline
CID 80646546

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane?
The IUPAC name of 1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane (CID 104692858) is 1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane.
What is the SMILES notation for 1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane?
The canonical SMILES for 1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane is CCC1CCCCCN1S(=O)(=O)c1cc(CCl)oc1C.
What is the InChIKey of 1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane?
The InChIKey is MDSQHRJHLWANQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3S/c1-3-12-7-5-4-6-8-16(12)20(17,18)14-9-13(10-15)19-11(14)2/h9,12H,3-8,10H2,1-2H3.
What are the key properties of 1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane?
1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane has a molecular weight of 319.85 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane is sourced from PubChem (CID 104692858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).