2-(chloromethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane

C11H18ClN3O2S — CID 116639822

IUPAC2-(chloromethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane
SMILESCn1nccc1S(=O)(=O)N1CCCCCC1CCl
InChIInChI=1S/C11H18ClN3O2S/c1-14-11(6-7-13-14)18(16,17)15-8-4-2-3-5-10(15)9-12/h6-7,10H,2-5,8-9H2,1H3
InChIKeyPKHWYDVHZURIHT-UHFFFAOYSA-N
MW291.80 g/mol
LogP1.59
Rot. Bonds3

About 2-(chloromethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane

2-(chloromethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane (PubChem CID 116639822) has the molecular formula C11H18ClN3O2S and a molecular weight of 291.80 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane
PubChem CID116639822
Molecular FormulaC11H18ClN3O2S
Molecular Weight291.80 g/mol
Exact Mass291.08
IUPAC Name2-(chloromethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane
SMILESCn1nccc1S(=O)(=O)N1CCCCCC1CCl
InChIInChI=1S/C11H18ClN3O2S/c1-14-11(6-7-13-14)18(16,17)15-8-4-2-3-5-10(15)9-12/h6-7,10H,2-5,8-9H2,1H3
InChIKeyPKHWYDVHZURIHT-UHFFFAOYSA-N
XLogP1.59
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 51.59
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

3-[1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-2-yl]propan-1-amine
CID 113444053
2-methoxy-N-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-2-yl]methyl]ethanamine
CID 104710716
2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine
CID 104709999
(1S)-2-[(2R)-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 124739947
2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane
CID 116639743
2-[1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-2-yl]cyclopentan-1-one
CID 104709969
5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole
CID 114801854
2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane
CID 116639765
1-(2-bromophenyl)sulfonyl-2-(chloromethyl)piperidine
CID 63396570
2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane
CID 116639751
[1-(2-ethylpyrazol-3-yl)sulfonylpyrrolidin-2-yl]methanamine
CID 120711614
2-(chloromethyl)-1-(3-chlorophenyl)sulfonylpiperidine
CID 63396610

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane?
The IUPAC name of 2-(chloromethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane (CID 116639822) is 2-(chloromethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane.
What is the SMILES notation for 2-(chloromethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane?
The canonical SMILES for 2-(chloromethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane is Cn1nccc1S(=O)(=O)N1CCCCCC1CCl.
What is the InChIKey of 2-(chloromethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane?
The InChIKey is PKHWYDVHZURIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2S/c1-14-11(6-7-13-14)18(16,17)15-8-4-2-3-5-10(15)9-12/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane?
2-(chloromethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane has a molecular weight of 291.80 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane is sourced from PubChem (CID 116639822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).