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

C14H23ClN2O2S — CID 104692828

IUPAC1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-2-ethylazepane
SMILESCCC1CCCCCN1S(=O)(=O)c1cc(CCl)n(C)c1
InChIInChI=1S/C14H23ClN2O2S/c1-3-12-7-5-4-6-8-17(12)20(18,19)14-9-13(10-15)16(2)11-14/h9,11-12H,3-8,10H2,1-2H3
InChIKeyLFTYDKNLDXSWOB-UHFFFAOYSA-N
MW318.87 g/mol
LogP3.11
Rot. Bonds4

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

1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-2-ethylazepane (PubChem CID 104692828) has the molecular formula C14H23ClN2O2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-2-ethylazepane.

Molecular Properties

Compound Name1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-2-ethylazepane
PubChem CID104692828
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC Name1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-2-ethylazepane
SMILESCCC1CCCCCN1S(=O)(=O)c1cc(CCl)n(C)c1
InChIInChI=1S/C14H23ClN2O2S/c1-3-12-7-5-4-6-8-17(12)20(18,19)14-9-13(10-15)16(2)11-14/h9,11-12H,3-8,10H2,1-2H3
InChIKeyLFTYDKNLDXSWOB-UHFFFAOYSA-N
XLogP3.11
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 53.11
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

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CID 43266562
2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline
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1-ethyl-4-(2-ethylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 43644497
1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane
CID 104692858
1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane
CID 104692838
1-[4-(3-chloropropyl)phenyl]sulfonyl-2-ethylpiperidine
CID 62922384
2-[4-(2-ethylazepan-1-yl)sulfonylpyrazol-1-yl]ethanol
CID 104692790
4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 104688737
2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 115642626
1-[[5-(chloromethyl)-2-pyridinyl]sulfonyl]-2-ethylazepane
CID 104692863
(2S)-1-(4-chloro-3-methoxyphenyl)sulfonyl-2-ethylpiperidine
CID 7177581
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-2-ethylazepane?
The IUPAC name of 1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-2-ethylazepane (CID 104692828) is 1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-2-ethylazepane.
What is the SMILES notation for 1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-2-ethylazepane?
The canonical SMILES for 1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-2-ethylazepane is CCC1CCCCCN1S(=O)(=O)c1cc(CCl)n(C)c1.
What is the InChIKey of 1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-2-ethylazepane?
The InChIKey is LFTYDKNLDXSWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S/c1-3-12-7-5-4-6-8-17(12)20(18,19)14-9-13(10-15)16(2)11-14/h9,11-12H,3-8,10H2,1-2H3.
What are the key properties of 1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-2-ethylazepane?
1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-2-ethylazepane has a molecular weight of 318.87 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-2-ethylazepane is sourced from PubChem (CID 104692828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).