1-[[5-(chloromethyl)-2-pyridinyl]sulfonyl]-2-ethylazepane

C14H21ClN2O2S — CID 104692863

IUPAC1-[[5-(chloromethyl)-2-pyridinyl]sulfonyl]-2-ethylazepane
SMILESCCC1CCCCCN1S(=O)(=O)c1ccc(CCl)cn1
InChIInChI=1S/C14H21ClN2O2S/c1-2-13-6-4-3-5-9-17(13)20(18,19)14-8-7-12(10-15)11-16-14/h7-8,11,13H,2-6,9-10H2,1H3
InChIKeyOLAWZZTYUJKVJT-UHFFFAOYSA-N
MW316.85 g/mol
LogP3.16
Rot. Bonds4

About 1-[[5-(chloromethyl)-2-pyridinyl]sulfonyl]-2-ethylazepane

1-[[5-(chloromethyl)-2-pyridinyl]sulfonyl]-2-ethylazepane (PubChem CID 104692863) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 1-[[5-(chloromethyl)-2-pyridinyl]sulfonyl]-2-ethylazepane.

Molecular Properties

Compound Name1-[[5-(chloromethyl)-2-pyridinyl]sulfonyl]-2-ethylazepane
PubChem CID104692863
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name1-[[5-(chloromethyl)-2-pyridinyl]sulfonyl]-2-ethylazepane
SMILESCCC1CCCCCN1S(=O)(=O)c1ccc(CCl)cn1
InChIInChI=1S/C14H21ClN2O2S/c1-2-13-6-4-3-5-9-17(13)20(18,19)14-8-7-12(10-15)11-16-14/h7-8,11,13H,2-6,9-10H2,1H3
InChIKeyOLAWZZTYUJKVJT-UHFFFAOYSA-N
XLogP3.16
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 53.16
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

[6-(2-ethylazepan-1-yl)sulfonyl-3-pyridinyl]methanamine
CID 104692865
1-[4-(3-chloropropyl)phenyl]sulfonyl-2-ethylpiperidine
CID 62922384
[1-[(5-methyl-2-pyridinyl)sulfonyl]piperidin-2-yl]methanamine
CID 71638663
2-ethyl-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperidine
CID 19682814
1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-2-ethylazepane
CID 104692828
[5-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol
CID 104692778
2-chloro-5-(2-ethylpiperidin-1-yl)sulfonyl-4-methyl-1,3-thiazole
CID 43456226
[5-(2-ethylpiperidin-1-yl)sulfonylpyrimidin-2-yl]hydrazine
CID 61329304
1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane
CID 104692858
1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane
CID 104692838
[3-bromo-4-(2-ethylazepan-1-yl)sulfonylphenyl]methanol
CID 104692826
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(chloromethyl)-2-pyridinyl]sulfonyl]-2-ethylazepane?
The IUPAC name of 1-[[5-(chloromethyl)-2-pyridinyl]sulfonyl]-2-ethylazepane (CID 104692863) is 1-[[5-(chloromethyl)-2-pyridinyl]sulfonyl]-2-ethylazepane.
What is the SMILES notation for 1-[[5-(chloromethyl)-2-pyridinyl]sulfonyl]-2-ethylazepane?
The canonical SMILES for 1-[[5-(chloromethyl)-2-pyridinyl]sulfonyl]-2-ethylazepane is CCC1CCCCCN1S(=O)(=O)c1ccc(CCl)cn1.
What is the InChIKey of 1-[[5-(chloromethyl)-2-pyridinyl]sulfonyl]-2-ethylazepane?
The InChIKey is OLAWZZTYUJKVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-2-13-6-4-3-5-9-17(13)20(18,19)14-8-7-12(10-15)11-16-14/h7-8,11,13H,2-6,9-10H2,1H3.
What are the key properties of 1-[[5-(chloromethyl)-2-pyridinyl]sulfonyl]-2-ethylazepane?
1-[[5-(chloromethyl)-2-pyridinyl]sulfonyl]-2-ethylazepane has a molecular weight of 316.85 g/mol, XLogP of 3.16, 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-pyridinyl]sulfonyl]-2-ethylazepane is sourced from PubChem (CID 104692863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).