4-chloro-1-(5-ethylthiophen-2-yl)sulfonyl-3-methylpiperidine

C12H18ClNO2S2 — CID 114683624

IUPAC4-chloro-1-(5-ethylthiophen-2-yl)sulfonyl-3-methylpiperidine
SMILESCCc1ccc(S(=O)(=O)N2CCC(Cl)C(C)C2)s1
InChIInChI=1S/C12H18ClNO2S2/c1-3-10-4-5-12(17-10)18(15,16)14-7-6-11(13)9(2)8-14/h4-5,9,11H,3,6-8H2,1-2H3
InChIKeyMKXVFXAOHFVJPH-UHFFFAOYSA-N
MW307.87 g/mol
LogP2.95
Rot. Bonds3

About 4-chloro-1-(5-ethylthiophen-2-yl)sulfonyl-3-methylpiperidine

4-chloro-1-(5-ethylthiophen-2-yl)sulfonyl-3-methylpiperidine (PubChem CID 114683624) has the molecular formula C12H18ClNO2S2 and a molecular weight of 307.87 g/mol. Its IUPAC name is 4-chloro-1-(5-ethylthiophen-2-yl)sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name4-chloro-1-(5-ethylthiophen-2-yl)sulfonyl-3-methylpiperidine
PubChem CID114683624
Molecular FormulaC12H18ClNO2S2
Molecular Weight307.87 g/mol
Exact Mass307.05
IUPAC Name4-chloro-1-(5-ethylthiophen-2-yl)sulfonyl-3-methylpiperidine
SMILESCCc1ccc(S(=O)(=O)N2CCC(Cl)C(C)C2)s1
InChIInChI=1S/C12H18ClNO2S2/c1-3-10-4-5-12(17-10)18(15,16)14-7-6-11(13)9(2)8-14/h4-5,9,11H,3,6-8H2,1-2H3
InChIKeyMKXVFXAOHFVJPH-UHFFFAOYSA-N
XLogP2.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 52.95
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

3-(chloromethyl)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidine
CID 63400980
1-(5-ethylthiophen-2-yl)sulfonyl-4-methylpiperidine
CID 110755253
(3S,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135091674
(3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135090321
4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine
CID 80673139
3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989567
1-(5-ethylthiophen-2-yl)sulfonyl-3-(methoxymethyl)piperidine
CID 121092333
3-(4-chlorophenyl)-1-(5-ethylthiophen-2-yl)sulfonylazepane
CID 121146791
2-[4-(5-ethylthiophen-2-yl)sulfonyl-2,6-dimethylpiperazin-1-yl]-N,N-dimethylethanamine
CID 110290425
1-(5-ethylthiophen-2-yl)sulfonyl-4-(2-methylpropylsulfonyl)piperidine
CID 90590289
1-(5-ethylthiophen-2-yl)sulfonyl-4-thiophen-2-ylpiperidine
CID 90522198
[5-(3,4-dimethylpyrrolidin-1-yl)sulfonylthiophen-2-yl]methanol
CID 79187616

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(5-ethylthiophen-2-yl)sulfonyl-3-methylpiperidine?
The IUPAC name of 4-chloro-1-(5-ethylthiophen-2-yl)sulfonyl-3-methylpiperidine (CID 114683624) is 4-chloro-1-(5-ethylthiophen-2-yl)sulfonyl-3-methylpiperidine.
What is the SMILES notation for 4-chloro-1-(5-ethylthiophen-2-yl)sulfonyl-3-methylpiperidine?
The canonical SMILES for 4-chloro-1-(5-ethylthiophen-2-yl)sulfonyl-3-methylpiperidine is CCc1ccc(S(=O)(=O)N2CCC(Cl)C(C)C2)s1.
What is the InChIKey of 4-chloro-1-(5-ethylthiophen-2-yl)sulfonyl-3-methylpiperidine?
The InChIKey is MKXVFXAOHFVJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S2/c1-3-10-4-5-12(17-10)18(15,16)14-7-6-11(13)9(2)8-14/h4-5,9,11H,3,6-8H2,1-2H3.
What are the key properties of 4-chloro-1-(5-ethylthiophen-2-yl)sulfonyl-3-methylpiperidine?
4-chloro-1-(5-ethylthiophen-2-yl)sulfonyl-3-methylpiperidine has a molecular weight of 307.87 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(5-ethylthiophen-2-yl)sulfonyl-3-methylpiperidine is sourced from PubChem (CID 114683624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).