1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane

C14H22ClNO2S2 — CID 104692838

IUPAC1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane
SMILESCCC1CCCCCN1S(=O)(=O)c1cc(C)c(CCl)s1
InChIInChI=1S/C14H22ClNO2S2/c1-3-12-7-5-4-6-8-16(12)20(17,18)14-9-11(2)13(10-15)19-14/h9,12H,3-8,10H2,1-2H3
InChIKeyWRDCUNOFTPBXNA-UHFFFAOYSA-N
MW335.92 g/mol
LogP4.14
Rot. Bonds4

About 1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane

1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane (PubChem CID 104692838) has the molecular formula C14H22ClNO2S2 and a molecular weight of 335.92 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane.

Molecular Properties

Compound Name1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane
PubChem CID104692838
Molecular FormulaC14H22ClNO2S2
Molecular Weight335.92 g/mol
Exact Mass335.08
IUPAC Name1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane
SMILESCCC1CCCCCN1S(=O)(=O)c1cc(C)c(CCl)s1
InChIInChI=1S/C14H22ClNO2S2/c1-3-12-7-5-4-6-8-16(12)20(17,18)14-9-11(2)13(10-15)19-14/h9,12H,3-8,10H2,1-2H3
InChIKeyWRDCUNOFTPBXNA-UHFFFAOYSA-N
XLogP4.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.92
LogP ≤ 54.14
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-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
CID 104689156
[3-methyl-5-(2-propylpiperidin-1-yl)sulfonylthiophen-2-yl]methanamine
CID 83057755
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-(chloromethyl)piperidine
CID 79989386
N-methyl-1-[3-methyl-5-(2-propylpiperidin-1-yl)sulfonylthiophen-2-yl]methanamine
CID 83044541
1-(5-chlorothiophen-2-yl)sulfonyl-2-ethylpiperidine
CID 19682804
2-(2-bromoethyl)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80671382
1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane
CID 104692858
1-[5-(chloromethyl)-1-methylpyrrol-3-yl]sulfonyl-2-ethylazepane
CID 104692828
4-(2-ethylpiperidin-1-yl)sulfonyl-3,5-dimethylaniline
CID 79588507
[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988663
2-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79936333
N-[5-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
CID 27242370

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane?
The IUPAC name of 1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane (CID 104692838) is 1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane.
What is the SMILES notation for 1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane?
The canonical SMILES for 1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane is CCC1CCCCCN1S(=O)(=O)c1cc(C)c(CCl)s1.
What is the InChIKey of 1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane?
The InChIKey is WRDCUNOFTPBXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S2/c1-3-12-7-5-4-6-8-16(12)20(17,18)14-9-11(2)13(10-15)19-14/h9,12H,3-8,10H2,1-2H3.
What are the key properties of 1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane?
1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane has a molecular weight of 335.92 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane is sourced from PubChem (CID 104692838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).