methyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylate

C12H16ClNO4S2 — CID 103100590

IUPACmethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1cc(C)c(Cl)s1
InChIInChI=1S/C12H16ClNO4S2/c1-8-7-10(19-11(8)13)20(16,17)14-6-4-3-5-9(14)12(15)18-2/h7,9H,3-6H2,1-2H3
InChIKeyAVIGGLMSHYURIX-UHFFFAOYSA-N
MW337.85 g/mol
LogP2.43
Rot. Bonds3

About methyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylate

methyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylate (PubChem CID 103100590) has the molecular formula C12H16ClNO4S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is methyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylate
PubChem CID103100590
Molecular FormulaC12H16ClNO4S2
Molecular Weight337.85 g/mol
Exact Mass337.02
IUPAC Namemethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1cc(C)c(Cl)s1
InChIInChI=1S/C12H16ClNO4S2/c1-8-7-10(19-11(8)13)20(16,17)14-6-4-3-5-9(14)12(15)18-2/h7,9H,3-6H2,1-2H3
InChIKeyAVIGGLMSHYURIX-UHFFFAOYSA-N
XLogP2.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-2-carboxylate
CID 103847980
methyl (2R)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836493
methyl (2R)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836483
3-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 103100200
1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120712181
methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 51666760
methyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate
CID 61114070
ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 103100561
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
3-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 103099619
methyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate
CID 113330736
methyl 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylate
CID 4990872

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of methyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylate (CID 103100590) is methyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for methyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylate is COC(=O)C1CCCCN1S(=O)(=O)c1cc(C)c(Cl)s1.
What is the InChIKey of methyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylate?
The InChIKey is AVIGGLMSHYURIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S2/c1-8-7-10(19-11(8)13)20(16,17)14-6-4-3-5-9(14)12(15)18-2/h7,9H,3-6H2,1-2H3.
What are the key properties of methyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylate?
methyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylate has a molecular weight of 337.85 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 103100590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).